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

• ChemBase编号: 478120
• 分子式: C26H29FN6O2
• 平均质量: 476.5458632
• 单一同位素质量: 476.23360242
• SMILES: c1(n(c2c(n1)cc(C(=O)N(Cc1n[nH]c(c1)CCC)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cc(NC(=O)C)c2c(c1)nc(n2CC)c1ccccc1F)C
• InChI: InChI=1S/C26H29FN6O2/c1-5-9-18-14-19(31-30-18)15-32(4)26(35)17-12-22(28-16(3)34)24-23(13-17)29-25(33(24)6-2)20-10-7-8-11-21(20)27/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,28,34)(H,30,31)
• InChIKey: FJTWLSFABDBALE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8096163
• LogD (pH = 7.4): 3.8198092
• Log P: 3.8199444
• 摩尔折射率: 145.7191 cm^3
• 极化性: 51.414368 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.4
• LOG S: -7.35
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5