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

• ChemBase编号: 355809
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)31-17-6-4-15(5-7-17)14-28-11-9-19-27-26-18(29(19)13-12-28)8-10-25-20(30)16-2-1-3-16/h4-7,16H,1-3,8-14H2,(H,25,30)
• InChIKey: CYSKYHWFPINNHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.443457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3539702
• LogD (pH = 7.4): 2.1197026
• Log P: 2.8327951
• 摩尔折射率: 106.3525 cm^3
• 极化性: 40.896458 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: 1.03
• LOG S: -4.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7