N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 518402
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cn1nnnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)Cn1cnnn1
• InChI: InChI=1S/C20H25N7O/c1-20(2,3)14-7-9-15(10-8-14)27-18-6-4-5-17(16(18)11-22-27)23-19(28)12-26-13-21-24-25-26/h7-11,13,17H,4-6,12H2,1-3H3,(H,23,28)
• InChIKey: AFTIQVBZISNVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.124516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.355582
• LogD (pH = 7.4): 2.3556612
• Log P: 2.3556628
• 摩尔折射率: 120.1916 cm^3
• 极化性: 40.798065 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.07
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5