N-{1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 630705
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H27N5O2/c1-14-15(2)25-20-6-5-17(13-19(14)20)23(30)27-11-8-18(9-12-27)28-21(7-10-24-28)26-22(29)16-3-4-16/h5-7,10,13,16,18,25H,3-4,8-9,11-12H2,1-2H3,(H,26,29)
• InChIKey: OWJMNWJBYFKSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4274487
• LogD (pH = 7.4): 2.4275217
• Log P: 2.4275231
• Molar Refractivity: 128.1471 cm^3
• Polarizability: 44.604416 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: 1.76
• LOG S: -7.31
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4