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

• ChemBase编号: 793226
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCC(=O)OCC)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)CCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C22H36N4O3/c1-4-29-20(27)12-13-23-17-10-11-19-18(14-17)21(22(28)25(2)3)24-26(19)15-16-8-6-5-7-9-16/h16-17,23H,4-15H2,1-3H3
• InChIKey: JZKVIWSTJQPMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: ethyl N-{1-(cyclohexylmethyl)-3-[(dimethylamino)carbonyl]-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): -0.4890176
• LogD (pH = 7.4): 0.94377106
• Log P: 2.572258
• 摩尔折射率: 125.1232 cm^3
• 极化性: 43.738316 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: 2.25
• LOG S: -5.28
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7