N-(1-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 854070
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H27N5O/c1-15-18-4-2-3-5-19(18)24-20(15)14-26-12-9-17(10-13-26)27-21(8-11-23-27)25-22(28)16-6-7-16/h2-5,8,11,16-17,24H,6-7,9-10,12-14H2,1H3,(H,25,28)
• InChIKey: GMMZBXFKXKCYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13438158
• LogD (pH = 7.4): 1.6049486
• Log P: 2.7913673
• Molar Refractivity: 122.5458 cm^3
• Polarizability: 43.308563 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -5.62
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5