methyl 3-cyclohexaneamido-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}benzoate

• ChemBase编号: 491289
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc(nn2C)C)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C22H28N4O4/c1-14-9-19(26(2)25-14)21(28)23-13-15-10-17(22(29)30-3)12-18(11-15)24-20(27)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: PKUAWEIGZLGNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.605832
• LogD (pH = 7.4): 2.6059544
• Log P: 2.605956
• 摩尔折射率: 126.1086 cm^3
• 极化性: 42.748455 Å^3
• 极化表面积: 102.32 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: 3.2
• LOG S: -6.85
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6