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

• ChemBase编号: 731059
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c12c(nn(c1CCN(C2)C)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(C)CC2)CCC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-12(2)5-9-20-14-6-8-19(3)11-13(14)15(18-20)16(21)17-7-10-22-4/h12H,5-11H2,1-4H3,(H,17,21)
• InChIKey: BIXLLUTVTMJMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-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: 14.083421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50808644
• LogD (pH = 7.4): 0.9212507
• Log P: 1.0978001
• 摩尔折射率: 99.8704 cm^3
• 极化性: 33.41415 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5