5-cyclohexaneamido-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 659902
• 分子式: C26H36N6O3
• 平均质量: 480.60244
• 单一同位素质量: 480.28488904
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C26H36N6O3/c1-5-32-18(3)22(17(2)30-32)15-27-26(34)21-13-20(29-25(33)19-9-7-6-8-10-19)14-23-24(21)31(16-28-23)11-12-35-4/h13-14,16,19H,5-12,15H2,1-4H3,(H,27,34)(H,29,33)
• InChIKey: DZKZEBMZQINNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.268235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6301835
• LogD (pH = 7.4): 2.7008092
• Log P: 2.701806
• 摩尔折射率: 148.9548 cm^3
• 极化性: 52.347393 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.37
• LOG S: -7.01
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7