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

• ChemBase编号: 511028
• 分子式: C21H22F3N5O2
• 平均质量: 433.4268896
• 单一同位素质量: 433.17255963
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O2/c22-21(23,24)16-5-3-15(4-6-16)14-28-10-8-19-27-26-18(29(19)12-11-28)7-9-25-20(30)17-2-1-13-31-17/h1-6,13H,7-12,14H2,(H,25,30)
• InChIKey: MDGFHGIJMQOSSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52685475
• LogD (pH = 7.4): 1.2406714
• Log P: 1.9695882
• 摩尔折射率: 110.3171 cm^3
• 极化性: 39.835533 Å^3
• 极化表面积: 76.19 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: -5.29
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6