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

• ChemBase编号: 394583
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2CC)C(=O)NCc1ccc(cc1)OC)CC
• InChI: InChI=1S/C23H33N5O3/c1-5-27(6-2)21(29)16-26-13-12-20-19(15-26)22(25-28(20)7-3)23(30)24-14-17-8-10-18(31-4)11-9-17/h8-11H,5-7,12-16H2,1-4H3,(H,24,30)
• InChIKey: LINOAVZRSYXUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5672697
• LogD (pH = 7.4): 1.2666814
• Log P: 1.289476
• 摩尔折射率: 133.4265 cm^3
• 极化性: 46.039803 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5