N-(2-{7-[4-(2-fluorophenyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide

• ChemBase编号: 347691
• 分子式: C29H28FN5O2
• 平均质量: 497.5633232
• 单一同位素质量: 497.22270338
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(C(=O)c1ccc(c3c(F)cccc3)cc1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C29H28FN5O2/c1-20-6-8-22(9-7-20)28(36)31-16-14-26-32-33-27-15-17-34(18-19-35(26)27)29(37)23-12-10-21(11-13-23)24-4-2-3-5-25(24)30/h2-13H,14-19H2,1H3,(H,31,36)
• InChIKey: GRSPAILQYVGSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[4-(2-fluorophenyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide
• IUPAC传统名: N-(2-{7-[4-(2-fluorophenyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide
• 别名: N-(2-{7-[(2'-fluoro-4-biphenylyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6913545
• LogD (pH = 7.4): 3.6914363
• Log P: 3.6914372
• 摩尔折射率: 142.6754 cm^3
• 极化性: 53.79507 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -8.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6