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

• ChemBase编号: 496832
• 分子式: C24H26F3N5O
• 平均质量: 457.4913496
• 单一同位素质量: 457.20894514
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O/c1-17-6-8-18(9-7-17)23(33)28-12-10-21-29-30-22-11-13-31(14-15-32(21)22)16-19-4-2-3-5-20(19)24(25,26)27/h2-9H,10-16H2,1H3,(H,28,33)
• InChIKey: ZWMHPJDOFUCHDO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.1318326
• LogD (pH = 7.4): 2.8661027
• Log P: 3.4227629
• 摩尔折射率: 122.9674 cm^3
• 极化性: 44.58845 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6