ethyl 2-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl](methyl)amino}acetate

• ChemBase编号: 461163
• 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)N(CC(=O)OCC)C)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)CN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C22H36N4O3/c1-5-29-20(27)15-25(4)17-11-12-19-18(13-17)21(22(28)24(2)3)23-26(19)14-16-9-7-6-8-10-16/h16-17H,5-15H2,1-4H3
• InChIKey: NSGLDMFKJRAWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl](methyl)amino}acetate
• IUPAC传统名: ethyl 2-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl](methyl)amino}acetate
• 别名: ethyl N-{1-(cyclohexylmethyl)-3-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7929682
• LogD (pH = 7.4): 2.6794221
• Log P: 2.7182932
• 摩尔折射率: 125.7185 cm^3
• 极化性: 43.738308 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6