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

• ChemBase编号: 820359
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(=O)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-14(2)11-15(10-13)23-18-6-4-5-17(16(18)12-21-23)22-19(24)7-8-20(25)26-3/h9-12,17H,4-8H2,1-3H3,(H,22,24)
• InChIKey: YRAJUCCTIYPLKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.19
• LOG S: -5.8
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 100.295 cm^3
• 极化性: 38.66904 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.406441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7540848
• LogD (pH = 7.4): 2.7541645
• Log P: 2.7541654