5-[(diethylcarbamoyl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 321699
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)NCc1ccc(cc1)OC)CC
• InChI: InChI=1S/C27H34N6O3/c1-4-32(5-2)25(34)19-31-15-13-24-23(18-31)26(30-33(24)17-21-8-6-7-14-28-21)27(35)29-16-20-9-11-22(36-3)12-10-20/h6-12,14H,4-5,13,15-19H2,1-3H3,(H,29,35)
• InChIKey: NEPRHSXCAOOWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diethylcarbamoyl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(diethylcarbamoyl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(diethylamino)-2-oxoethyl]-N-(4-methoxybenzyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7868361
• LogD (pH = 7.4): 1.4993752
• Log P: 1.5209407
• 摩尔折射率: 150.6114 cm^3
• 极化性: 52.88976 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.54
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7