2-cyclohexyl-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase编号: 668766
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n12c(nnc1CCN(C(=O)CC1CCCCC1)CC2)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)CC1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-13(2)17-19-18-15-8-9-20(10-11-21(15)17)16(22)12-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3
• InChIKey: SEYBLFSSWRROBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}ethanone
• 别名: 7-(cyclohexylacetyl)-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): 2.093191
• LogD (pH = 7.4): 2.0936306
• Log P: 2.093636
• 摩尔折射率: 88.4164 cm^3
• 极化性: 33.559727 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -4.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2