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

• ChemBase编号: 452157
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C16H25N7O/c1-10(2)7-13(15-17-9-18-23(15)4)19-16(24)14-11-8-22(3)6-5-12(11)20-21-14/h9-10,13H,5-8H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: MRLMDVABVGUYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.978343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8755736
• LogD (pH = 7.4): 0.5731125
• Log P: 0.6776596
• 摩尔折射率: 105.3733 cm^3
• 极化性: 34.579628 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.37
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5