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

• ChemBase编号: 669970
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)C)NC1CCCC1
• InChI: InChI=1S/C23H27N5O/c1-27-21-11-13-28(14-16-10-12-24-20-9-5-4-8-18(16)20)15-19(21)22(26-27)23(29)25-17-6-2-3-7-17/h4-5,8-10,12,17H,2-3,6-7,11,13-15H2,1H3,(H,25,29)
• InChIKey: AKAVVOBDYDZBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-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: 14.227808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7442826
• LogD (pH = 7.4): 2.3966625
• Log P: 2.770687
• 摩尔折射率: 125.3518 cm^3
• 极化性: 44.51515 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4