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

• ChemBase编号: 317532
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4/c1-3-7-18(8-4-1)11-12-20-22-23-21-13-14-24(15-16-25(20)21)17-19-9-5-2-6-10-19/h1-5,7-8,19H,6,9-17H2
• InChIKey: HXRBBISUTIYSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohex-3-en-1-ylmethyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(cyclohex-3-en-1-ylmethyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-cyclohexen-1-ylmethyl)-3-(2-phenylethyl)-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): 0.11999206
• LogD (pH = 7.4): 1.6831313
• Log P: 3.352386
• 摩尔折射率: 105.351 cm^3
• 极化性: 39.329193 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.53
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5