N-cyclopentyl-5-(2,2-diphenylethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 488574
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c12c(nn(c1CCN(C2)CC(c1ccccc1)c1ccccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)CC(c1ccccc1)c1ccccc1)C)NC1CCCC1
• InChI: InChI=1S/C27H32N4O/c1-30-25-16-17-31(19-24(25)26(29-30)27(32)28-22-14-8-9-15-22)18-23(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,22-23H,8-9,14-19H2,1H3,(H,28,32)
• InChIKey: ITHNGYDHFOGMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(2,2-diphenylethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(2,2-diphenylethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(2,2-diphenylethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.227908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3157355
• LogD (pH = 7.4): 2.992491
• Log P: 4.4004703
• 摩尔折射率: 140.7521 cm^3
• 极化性: 49.26449 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6