7-(cyclopent-1-ene-1-carbonyl)-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 524789
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n12c(nnc1CCN(C(=O)C1=CCCC1)CC2)C(C)C
• Canonical SMILES: O=C(C1=CCCC1)N1CCc2n(CC1)c(nn2)C(C)C
• InChI: InChI=1S/C15H22N4O/c1-11(2)14-17-16-13-7-8-18(9-10-19(13)14)15(20)12-5-3-4-6-12/h5,11H,3-4,6-10H2,1-2H3
• InChIKey: BDSJWTRXAZTCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopent-1-ene-1-carbonyl)-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(cyclopent-1-ene-1-carbonyl)-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(1-cyclopenten-1-ylcarbonyl)-3-isopropyl-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): 1.3104076
• LogD (pH = 7.4): 1.310848
• Log P: 1.3108536
• 摩尔折射率: 80.1162 cm^3
• 极化性: 29.638428 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -3.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1