N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 372134
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1c(C)n[nH]c1C)CCc1ccccc1
• InChI: InChI=1S/C25H28N6O3/c1-16-21(17(2)30-29-16)13-26-25(33)20-11-19(28-23(32)14-34-3)12-22-24(20)31(15-27-22)10-9-18-7-5-4-6-8-18/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,26,33)(H,28,32)(H,29,30)
• InChIKey: MSNMFTCYDLSVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9212124
• LogD (pH = 7.4): 1.992795
• Log P: 1.9938082
• 摩尔折射率: 132.5655 cm^3
• 极化性: 49.780773 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 3
• Log P: 2.75
• LOG S: -5.72
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 8