1-[(4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 722169
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(Cn2nnnc2C)cc1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H23N7O/c1-13-21-24-25-27(13)11-14-5-7-16(8-6-14)20(28)26-10-9-18-17(12-26)19(23-22-18)15-3-2-4-15/h5-8,15H,2-4,9-12H2,1H3,(H,22,23)
• InChIKey: VTOUIKMHWXAJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)methyl]-5-methyl-1,2,3,4-tetrazole
• 别名: 3-cyclobutyl-5-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6133902
• LogD (pH = 7.4): 1.6138169
• Log P: 1.6138223
• 摩尔折射率: 119.6489 cm^3
• 极化性: 39.116734 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4