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

• ChemBase编号: 588857
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCn1nccc1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C23H30N6O3/c1-32-13-12-28-16-25-20-15-18(27-22(30)17-6-3-2-4-7-17)14-19(21(20)28)23(31)24-9-11-29-10-5-8-26-29/h5,8,10,14-17H,2-4,6-7,9,11-13H2,1H3,(H,24,31)(H,27,30)
• InChIKey: YHKJCMARUAOJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2745695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0210865
• LogD (pH = 7.4): 2.0903342
• Log P: 2.0913143
• 摩尔折射率: 133.9414 cm^3
• 极化性: 47.06995 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: 2.69
• LOG S: -5.79
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8