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

• ChemBase编号: 382697
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C25H34N6O3/c1-17-13-18(2)31(29-17)10-9-26-25(33)21-14-20(28-24(32)19-7-5-4-6-8-19)15-22-23(21)30(16-27-22)11-12-34-3/h13-16,19H,4-12H2,1-3H3,(H,26,33)(H,28,32)
• InChIKey: IKXGEZVWYFGCLE-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)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-methoxyethyl)-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): 2.3491712
• LogD (pH = 7.4): 2.4212296
• Log P: 2.422246
• 摩尔折射率: 143.6826 cm^3
• 极化性: 50.590866 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: 3.22
• LOG S: -6.97
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8