N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carboxamide

• ChemBase编号: 553161
• 分子式: C20H16F2N8O
• 平均质量: 422.3908464
• 单一同位素质量: 422.14151361
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(n3nnnc3)ncc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccnc(c1)n1cnnn1
• InChI: InChI=1S/C20H16F2N8O/c21-13-7-14(22)9-15(8-13)30-18-3-1-2-17(16(18)10-25-30)26-20(31)12-4-5-23-19(6-12)29-11-24-27-28-29/h4-11,17H,1-3H2,(H,26,31)
• InChIKey: ZITZJGJSVIDHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-tetrazol-1-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.381025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3102727
• LogD (pH = 7.4): 2.3103526
• Log P: 2.3103538
• 摩尔折射率: 110.745 cm^3
• 极化性: 39.628944 Å^3
• 极化表面积: 103.41 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: 8
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.2
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4