N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}acetamide

• ChemBase ID: 354612
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC[C@@H]1[C@@H]2C3(CC3)[C@H](C=C2)C1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)C
• InChI: InChI=1S/C19H28N4O/c1-4-23-13(3)18(12(2)22-23)21-17(24)11-20-10-14-9-15-5-6-16(14)19(15)7-8-19/h5-6,14-16,20H,4,7-11H2,1-3H3,(H,21,24)/t14-,15-,16-/m1/s1
• InChIKey: RKHXKZLBFADPEO-BZUAXINKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.444613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6420684
• LogD (pH = 7.4): -0.14117308
• Log P: 1.3764517
• Molar Refractivity: 109.2256 cm^3
• Polarizability: 36.65804 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.55
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6