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

• ChemBase编号: 379602
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C30H33N5O2/c1-37-24-12-10-21(11-13-24)18-35-28-15-17-34(19-22-14-16-31-27-9-5-4-8-25(22)27)20-26(28)29(33-35)30(36)32-23-6-2-3-7-23/h4-5,8-14,16,23H,2-3,6-7,15,17-20H2,1H3,(H,32,36)
• InChIKey: LIZLOAOGUBNCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3310478
• LogD (pH = 7.4): 3.9753842
• Log P: 4.337489
• 摩尔折射率: 156.4276 cm^3
• 极化性: 56.631332 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6