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

• ChemBase编号: 449555
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(CC(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: COC(=O)CN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H34N4O3/c1-23(2)21(27)20-17-12-16(24(3)14-19(26)28-4)10-11-18(17)25(22-20)13-15-8-6-5-7-9-15/h15-16H,5-14H2,1-4H3
• InChIKey: QAKGAKDIGOJIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl](methyl)amino}acetate
• IUPAC传统名: methyl 2-{[1-(cyclohexylmethyl)-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl](methyl)amino}acetate
• 别名: methyl 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): 1.435766
• LogD (pH = 7.4): 2.3225758
• Log P: 2.3614852
• 摩尔折射率: 120.9699 cm^3
• 极化性: 41.901215 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.59
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6