3-(2-phenylethyl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 727199
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C1(C(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)18(9-10-18)17(27)25-11-8-16-24-23-15(26(16)13-12-25)7-6-14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: ZZDLNMBFXDNQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.526625
• LogD (pH = 7.4): 2.5271497
• Log P: 2.5271564
• 摩尔折射率: 95.5933 cm^3
• 极化性: 34.996403 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4