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

• ChemBase编号: 514432
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(=O)OCC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCOC(=O)CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O3/c1-4-29-20(27)12-13-23-17-10-11-19-18(14-17)21(24-26(19)3)22(28)25(2)15-16-8-6-5-7-9-16/h5-9,17,23H,4,10-15H2,1-3H3
• InChIKey: RZQDIAHBFYBIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({3-[benzyl(methyl)carbamoyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)propanoate
• IUPAC传统名: ethyl 3-({3-[benzyl(methyl)carbamoyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-yl}amino)propanoate
• 别名: ethyl N-(3-{[benzyl(methyl)amino]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)-beta-alaninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8794285
• LogD (pH = 7.4): 0.55227613
• Log P: 2.1824477
• 摩尔折射率: 123.9908 cm^3
• 极化性: 43.001453 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.72
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7