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

• ChemBase编号: 344111
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1cc2ncn(c2c(NC(=O)COC)c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C26H30N6O3/c1-18-13-19(2)32(30-18)12-10-27-26(34)21-14-22-25(23(15-21)29-24(33)16-35-3)31(17-28-22)11-9-20-7-5-4-6-8-20/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,27,34)(H,29,33)
• InChIKey: GHWKVXTWSQQQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1062858
• LogD (pH = 7.4): 2.1934426
• Log P: 2.194732
• 摩尔折射率: 147.2579 cm^3
• 极化性: 51.624107 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.55
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9