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]furan-2-carboxamide

• ChemBase编号: 422882
• 分子式: C21H22F3N5O2
• 平均质量: 433.4268896
• 单一同位素质量: 433.17255963
• SMILES: c1(n2c(nn1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F)NC(=O)c1ccco1
• InChI: InChI=1S/C21H22F3N5O2/c1-14(25-20(30)17-6-3-11-31-17)19-27-26-18-7-8-28(9-10-29(18)19)13-15-4-2-5-16(12-15)21(22,23)24/h2-6,11-12,14H,7-10,13H2,1H3,(H,25,30)
• InChIKey: FAYHQOHACJHPIH-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]furan-2-carboxamide
• 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]furan-2-carboxamide
• 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)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.052983046
• LogD (pH = 7.4): 1.7769238
• Log P: 2.3013396
• 摩尔折射率: 110.1116 cm^3
• 极化性: 39.83442 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.04
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5