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

• ChemBase编号: 465917
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCCn1cncn1
• InChI: InChI=1S/C23H30N6O/c1-23(2,3)17-9-11-18(12-10-17)29-21-7-4-6-20(19(21)14-25-29)27-22(30)8-5-13-28-16-24-15-26-28/h9-12,14-16,20H,4-8,13H2,1-3H3,(H,27,30)
• InChIKey: FXDFQZZRZZHPHL-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]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.951037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2428854
• LogD (pH = 7.4): 3.2432072
• Log P: 3.2432115
• 摩尔折射率: 130.2469 cm^3
• 极化性: 45.338417 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.28
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7