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

• ChemBase编号: 830845
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H26N6O2/c1-21(2,3)13-7-9-14(10-8-13)27-17-6-4-5-16(15(17)12-22-27)23-19(28)11-18-24-20(29)26-25-18/h7-10,12,16H,4-6,11H2,1-3H3,(H,23,28)(H2,24,25,26,29)
• InChIKey: RDCMQPKHRFIPPH-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-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.4673605
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8568246
• LogD (pH = 7.4): 2.8244412
• Log P: 2.857338
• 摩尔折射率: 110.0821 cm^3
• 极化性: 42.16985 Å^3
• 极化表面积: 100.41 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: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.29
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 5