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

• ChemBase ID: 314429
• Molecular Formular: C25H26ClN5O
• Molecular Mass: 447.95984
• Monoisotopic Mass: 447.18258816
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H26ClN5O/c1-17-19-6-3-5-9-22(19)28-23(17)16-30-14-11-18(12-15-30)31-24(10-13-27-31)29-25(32)20-7-2-4-8-21(20)26/h2-10,13,18,28H,11-12,14-16H2,1H3,(H,29,32)
• InChIKey: XOVIQCZDLFMXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5448145
• LogD (pH = 7.4): 3.2843487
• Log P: 4.46979
• Molar Refractivity: 140.6219 cm^3
• Polarizability: 49.956314 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: 3.36
• LOG S: -6.49
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5