N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 770106
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CCC)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C21H32N6O2/c1-3-9-26-14-18(16(2)24-26)13-25-10-5-19(6-11-25)27-20(4-8-22-27)23-21(28)17-7-12-29-15-17/h4,8,14,17,19H,3,5-7,9-13,15H2,1-2H3,(H,23,28)
• InChIKey: DSBMDDHQCVFXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5053656
• LogD (pH = 7.4): 0.26656082
• Log P: 1.0502917
• Molar Refractivity: 135.9046 cm^3
• Polarizability: 42.894238 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.87
• LOG S: -4.5
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5