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

• ChemBase编号: 631669
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H25N7O/c1-20(2,3)12-7-9-13(10-8-12)27-16-6-4-5-15(14(16)11-22-27)23-18(28)17-24-19(21)26-25-17/h7-11,15H,4-6H2,1-3H3,(H,23,28)(H3,21,24,25,26)
• InChIKey: KQQVKRYHCOVVGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9303102
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9992113
• LogD (pH = 7.4): 2.8917456
• Log P: 3.000866
• 摩尔折射率: 110.8717 cm^3
• 极化性: 40.74817 Å^3
• 极化表面积: 114.51 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: 4
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4