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

• ChemBase编号: 315044
• 分子式: C26H29FN6O2
• 平均质量: 476.5458632
• 单一同位素质量: 476.23360242
• SMILES: c1(n(c2c(C(=O)NCc3c(n(nc3C)CC)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1ccccc1F)C
• InChI: InChI=1S/C26H29FN6O2/c1-6-32-24-20(26(35)28-14-21-15(3)31-33(7-2)16(21)4)12-18(29-17(5)34)13-23(24)30-25(32)19-10-8-9-11-22(19)27/h8-13H,6-7,14H2,1-5H3,(H,28,35)(H,29,34)
• InChIKey: FAFNLCFEXZPJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1484401
• LogD (pH = 7.4): 3.1594179
• Log P: 3.1595595
• 摩尔折射率: 156.7757 cm^3
• 极化性: 51.255257 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.32
• LOG S: -7.59
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5