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

• ChemBase编号: 750559
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCn1ncnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCn1cncn1
• InChI: InChI=1S/C22H28N6O/c1-22(2,3)16-7-9-17(10-8-16)28-20-6-4-5-19(18(20)13-24-28)26-21(29)11-12-27-15-23-14-25-27/h7-10,13-15,19H,4-6,11-12H2,1-3H3,(H,26,29)
• InChIKey: ONECUVOFHUULNB-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]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.870895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9542265
• LogD (pH = 7.4): 2.9545462
• Log P: 2.9545503
• 摩尔折射率: 125.4919 cm^3
• 极化性: 43.496326 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.86
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6