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

• ChemBase编号: 365447
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: n1(nc(cc1C)C)CCN(C(=O)c1cc2ncn(c2c(NC(=O)COC)c1)CCc1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C27H32N6O3/c1-19-14-20(2)33(30-19)13-12-31(3)27(35)22-15-23-26(24(16-22)29-25(34)17-36-4)32(18-28-23)11-10-21-8-6-5-7-9-21/h5-9,14-16,18H,10-13,17H2,1-4H3,(H,29,34)
• InChIKey: BGHCGFGDORMWKW-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)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3324363
• LogD (pH = 7.4): 2.4171584
• Log P: 2.4184082
• 摩尔折射率: 152.1546 cm^3
• 极化性: 53.465 Å^3
• 极化表面积: 94.28 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: 1
• Log P: 2.91
• LOG S: -6.09
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9