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

• ChemBase编号: 836931
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCn1nnnc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCn1cnnn1
• InChI: InChI=1S/C21H27N7O/c1-21(2,3)15-7-9-16(10-8-15)28-19-6-4-5-18(17(19)13-23-28)24-20(29)11-12-27-14-22-25-26-27/h7-10,13-14,18H,4-6,11-12H2,1-3H3,(H,24,29)
• InChIKey: CRDRZYQCPVSPSI-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-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.849637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5925946
• LogD (pH = 7.4): 2.5926747
• Log P: 2.5926757
• 摩尔折射率: 124.891 cm^3
• 极化性: 42.637962 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.49
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6