N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 464559
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-4-22-17(9-15(20-22)12(2)3)18(24)19-16-11-21(7-8-23)10-14(16)13-5-6-13/h9,12-14,16,23H,4-8,10-11H2,1-3H3,(H,19,24)/t14-,16+/m1/s1
• InChIKey: VLCXWKGWAOMEIO-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6140031
• LogD (pH = 7.4): 0.15403137
• Log P: 1.1510534
• Molar Refractivity: 105.9973 cm^3
• Polarizability: 36.29586 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.53
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7