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

• ChemBase编号: 600990
• 分子式: C24H25F4N5O
• 平均质量: 475.4818128
• 单一同位素质量: 475.19952333
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F4N5O/c25-20-6-4-17(5-7-20)15-23(34)29-10-8-21-30-31-22-9-11-32(12-13-33(21)22)16-18-2-1-3-19(14-18)24(26,27)28/h1-7,14H,8-13,15-16H2,(H,29,34)
• InChIKey: ZJCIYPGDYBHTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-(2-{7-[3-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.735968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74694043
• LogD (pH = 7.4): 2.4799147
• Log P: 3.0322087
• 摩尔折射率: 122.194 cm^3
• 极化性: 44.62711 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.88
• LOG S: -6.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7