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

• ChemBase编号: 717144
• 分子式: C26H36N6O3
• 平均质量: 480.60244
• 单一同位素质量: 480.28488904
• SMILES: c1(C(=O)N(CCn2nc(cc2C)C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C26H36N6O3/c1-18-14-19(2)32(29-18)11-10-30(3)26(34)22-15-21(28-25(33)20-8-6-5-7-9-20)16-23-24(22)31(17-27-23)12-13-35-4/h14-17,20H,5-13H2,1-4H3,(H,28,33)
• InChIKey: OMKIQRJTBMWVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.575245
• LogD (pH = 7.4): 2.6449425
• Log P: 2.645922
• 摩尔折射率: 148.5793 cm^3
• 极化性: 52.4305 Å^3
• 极化表面积: 94.28 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: 1
• Log P: 2.97
• LOG S: -6.6
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8