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

• ChemBase编号: 375998
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C28H29N5O2/c1-35-22-6-4-5-19(15-22)16-33-26-12-14-32(17-20-11-13-29-25-8-3-2-7-23(20)25)18-24(26)27(31-33)28(34)30-21-9-10-21/h2-8,11,13,15,21H,9-10,12,14,16-18H2,1H3,(H,30,34)
• InChIKey: XVOAXWUKYCXKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-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: 14.213328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4588902
• LogD (pH = 7.4): 3.0961668
• Log P: 3.4483516
• 摩尔折射率: 147.2256 cm^3
• 极化性: 52.942978 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: 3.13
• LOG S: -5.84
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6