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

• ChemBase编号: 643990
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C27H32N6O3/c1-18-13-19(2)33(30-18)12-11-31(3)27(35)22-15-21(28-25(34)14-20-9-7-6-8-10-20)16-23-26(22)32(4)24(29-23)17-36-5/h6-10,13,15-16H,11-12,14,17H2,1-5H3,(H,28,34)
• InChIKey: OWJYIIUSPWNSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2423725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3510306
• LogD (pH = 7.4): 2.3625298
• Log P: 2.3626783
• 摩尔折射率: 151.9496 cm^3
• 极化性: 53.538162 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: 2.47
• LOG S: -6.75
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8