methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(1-phenylcyclohexyl)formamido]methyl}benzoate

• ChemBase编号: 550777
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccccc2)CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCCCC2)c2ccccc2)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C28H32N4O4/c1-19-14-24(32(2)31-19)25(33)30-23-16-20(15-21(17-23)26(34)36-3)18-29-27(35)28(12-8-5-9-13-28)22-10-6-4-7-11-22/h4,6-7,10-11,14-17H,5,8-9,12-13,18H2,1-3H3,(H,29,35)(H,30,33)
• InChIKey: IUGOTCFUGRYEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(1-phenylcyclohexyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-{[(1-phenylcyclohexyl)formamido]methyl}benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-({[(1-phenylcyclohexyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.60889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2957
• LogD (pH = 7.4): 4.295771
• Log P: 4.2957745
• 摩尔折射率: 150.7046 cm^3
• 极化性: 52.50133 Å^3
• 极化表面积: 102.32 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: 2
• Log P: 3.89
• LOG S: -7.66
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7