N-{1-[1-(1H-indole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 844317
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4CC4)ccn3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20(14-5-6-14)24-19-7-10-23-26(19)15-8-11-25(12-9-15)21(28)17-13-22-18-4-2-1-3-16(17)18/h1-4,7,10,13-15,22H,5-6,8-9,11-12H2,(H,24,27)
• InChIKey: SFLNKAGDYMQQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1H-indole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(1H-indole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(1H-indol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7144661
• LogD (pH = 7.4): 1.7145386
• Log P: 1.7145404
• Molar Refractivity: 117.9562 cm^3
• Polarizability: 41.085876 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -6.74
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4