methyl 4-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase编号: 838978
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)CCCC(=O)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-10-15(2)12-16(11-14)24-19-7-4-6-18(17(19)13-22-24)23-20(25)8-5-9-21(26)27-3/h10-13,18H,4-9H2,1-3H3,(H,23,25)
• InChIKey: JFEBQFCURYDEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}butanoate
• 别名: methyl 5-{[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.45671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1986532
• LogD (pH = 7.4): 3.198733
• Log P: 3.1987343
• 摩尔折射率: 104.896 cm^3
• 极化性: 40.50946 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.21
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6