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

• ChemBase编号: 365252
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C20H24F3N5O2/c1-13(24-19(29)15-4-5-15)18-26-25-17-8-9-27(10-11-28(17)18)12-14-2-6-16(7-3-14)30-20(21,22)23/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,24,29)
• InChIKey: LTJLIYUOONYTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2970373
• LogD (pH = 7.4): 2.055658
• Log P: 2.7199779
• 摩尔折射率: 101.546 cm^3
• 极化性: 39.077038 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6