methyl 4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase编号: 664382
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N3O3/c1-23(2,3)16-11-13-17(14-12-16)26-20-8-5-7-19(18(20)15-24-26)25-21(27)9-6-10-22(28)29-4/h11-15,19H,5-10H2,1-4H3,(H,25,27)
• InChIKey: UYKBMYNNXOYNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}butanoate
• 别名: methyl 5-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.136257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7168667
• LogD (pH = 7.4): 3.7169466
• Log P: 3.7169476
• 摩尔折射率: 113.4795 cm^3
• 极化性: 44.265648 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.65
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7