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

• ChemBase编号: 785273
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1c(n3nnnc3)ccc(c1)C)C2)C1CCC1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1)n1cnnn1
• InChI: InChI=1S/C19H22N8O/c1-12-5-6-17(27-11-20-24-25-27)16(9-12)21-19(28)26-8-7-15-14(10-26)18(23-22-15)13-3-2-4-13/h5-6,9,11,13H,2-4,7-8,10H2,1H3,(H,21,28)(H,22,23)
• InChIKey: USLSHWBSVCSOHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.289444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9907575
• LogD (pH = 7.4): 1.991178
• Log P: 1.9911889
• 摩尔折射率: 109.5564 cm^3
• 极化性: 39.370117 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 3