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

• ChemBase编号: 374396
• 分子式: C20H24F3N5O
• 平均质量: 407.4326696
• 单一同位素质量: 407.19329507
• SMILES: c1(n2c(nn1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H24F3N5O/c1-13(24-19(29)15-5-6-15)18-26-25-17-7-8-27(9-10-28(17)18)12-14-3-2-4-16(11-14)20(21,22)23/h2-4,11,13,15H,5-10,12H2,1H3,(H,24,29)
• InChIKey: WHXRCAVIDMNPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[3-(trifluoromethyl)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-{[3-(trifluoromethyl)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-[3-(trifluoromethyl)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: 12.896724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.081642665
• LogD (pH = 7.4): 1.6422964
• Log P: 2.1667147
• 摩尔折射率: 104.4494 cm^3
• 极化性: 38.320503 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: 0.95
• LOG S: -4.47
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5