2-methyl-N-[1-(7-{[4-(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: 510852
• 分子式: C24H26F3N5O
• 平均质量: 457.4913496
• 单一同位素质量: 457.20894514
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C(F)(F)F)cc1)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H26F3N5O/c1-16-5-3-4-6-20(16)23(33)28-17(2)22-30-29-21-11-12-31(13-14-32(21)22)15-18-7-9-19(10-8-18)24(25,26)27/h3-10,17H,11-15H2,1-2H3,(H,28,33)
• InChIKey: MDENEVTWHNDIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(7-{[4-(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: 2-methyl-N-[1-(7-{[4-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• 别名: 2-methyl-N-(1-{7-[4-(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: 15.265638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.315452
• LogD (pH = 7.4): 3.076302
• Log P: 3.7545145
• 摩尔折射率: 122.7619 cm^3
• 极化性: 44.588184 Å^3
• 极化表面积: 63.05 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: 2.63
• LOG S: -6.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5