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

• ChemBase编号: 348411
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c12c(nn(c1CCC(C2)N(CC(=O)OC)C)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(CC(=O)OC)C)CC1CCCCC1
• InChI: InChI=1S/C20H32N4O3/c1-21-20(26)19-16-11-15(23(2)13-18(25)27-3)9-10-17(16)24(22-19)12-14-7-5-4-6-8-14/h14-15H,4-13H2,1-3H3,(H,21,26)
• InChIKey: URNMCIMVIOYNQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2114459
• LogD (pH = 7.4): 2.0988367
• Log P: 2.137809
• 摩尔折射率: 116.0732 cm^3
• 极化性: 40.064945 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 2.92
• LOG S: -4.05
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6