N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 605411
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c2c(cn1)C(NC(=O)CCCn1nnnc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCCn1cnnn1
• InChI: InChI=1S/C20H25N7O/c1-14-6-3-8-18(15(14)2)27-19-9-4-7-17(16(19)12-22-27)23-20(28)10-5-11-26-13-21-24-25-26/h3,6,8,12-13,17H,4-5,7,9-11H2,1-2H3,(H,23,28)
• InChIKey: SGZGIFREBFBXBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2191305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3630428
• LogD (pH = 7.4): 2.3631225
• Log P: 2.3631234
• 摩尔折射率: 121.0625 cm^3
• 极化性: 40.72508 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6