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

• ChemBase编号: 538606
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC(=O)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(=O)OC)CC2)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c1-20-19(25)18-15-10-14(21-11-17(24)26-2)8-9-16(15)23(22-18)12-13-6-4-3-5-7-13/h13-14,21H,3-12H2,1-2H3,(H,20,25)
• InChIKey: GQOPHPJPCYJFRV-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]amino}acetate
• IUPAC传统名: methyl 2-{[1-(cyclohexylmethyl)-3-(methylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}acetate
• 别名: methyl N-{1-(cyclohexylmethyl)-3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}glycinate

理论计算性质

JChem

• Acid pKa: 14.186443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2141522
• LogD (pH = 7.4): 1.7414321
• Log P: 1.7547611
• 摩尔折射率: 110.7785 cm^3
• 极化性: 38.22952 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 2.31
• LOG S: -4.35
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6