3-methoxy-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]propanamide

• ChemBase编号: 378736
• 分子式: C20H26F3N5O2
• 平均质量: 425.4479496
• 单一同位素质量: 425.20385976
• SMILES: n12c(nnc1CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H26F3N5O2/c1-14(24-18(29)7-11-30-2)19-26-25-17-6-8-27(9-10-28(17)19)13-15-4-3-5-16(12-15)20(21,22)23/h3-5,12,14H,6-11,13H2,1-2H3,(H,24,29)
• InChIKey: BQRQKMYVTNXGHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7985477
• LogD (pH = 7.4): 0.92539155
• Log P: 1.4498098
• 摩尔折射率: 108.203 cm^3
• 极化性: 39.77704 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.91
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6