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

• ChemBase编号: 792737
• 分子式: C21H37N5O3
• 平均质量: 407.55018
• 单一同位素质量: 407.28964007
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)CC(=O)N(CC)CC)CCC(C)C
• InChI: InChI=1S/C21H37N5O3/c1-6-25(7-2)19(27)15-24-11-9-18-17(14-24)20(21(28)22-10-13-29-5)23-26(18)12-8-16(3)4/h16H,6-15H2,1-5H3,(H,22,28)
• InChIKey: HINLOIPOEZLWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0831995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20772603
• LogD (pH = 7.4): 0.907022
• Log P: 0.92980886
• 摩尔折射率: 127.0678 cm^3
• 极化性: 43.842197 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7