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

• ChemBase编号: 728577
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1cc(NC(=O)C2CCCCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H30N4O4/c1-4-18-13-20(27(2)26-18)22(29)24-14-15-10-17(23(30)31-3)12-19(11-15)25-21(28)16-8-6-5-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: OGLAMLCRKBBCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3063948
• LogD (pH = 7.4): 3.3064904
• Log P: 3.306492
• 摩尔折射率: 130.7355 cm^3
• 极化性: 44.582996 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: 3.73
• LOG S: -7.21
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6