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

• ChemBase编号: 508057
• 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)CCn1nnnc1C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCn1nnnc1C
• InChI: InChI=1S/C20H25N7O/c1-13-9-14(2)11-16(10-13)27-19-6-4-5-18(17(19)12-21-27)22-20(28)7-8-26-15(3)23-24-25-26/h9-12,18H,4-8H2,1-3H3,(H,22,28)
• InChIKey: XUUQBYDJROLCBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1974456
• LogD (pH = 7.4): 2.197526
• Log P: 2.197527
• 摩尔折射率: 120.7482 cm^3
• 极化性: 40.646473 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.19
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5