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

• ChemBase编号: 325830
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)C(C)C
• Canonical SMILES: CC(CN1CCn2c(CC1)nnc2C(C)C)CCC=C(C)C
• InChI: InChI=1S/C18H32N4/c1-14(2)7-6-8-16(5)13-21-10-9-17-19-20-18(15(3)4)22(17)12-11-21/h7,15-16H,6,8-13H2,1-5H3
• InChIKey: OOTPWYZBVDWKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethylhept-5-en-1-yl)-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,6-dimethylhept-5-en-1-yl)-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,6-dimethyl-5-hepten-1-yl)-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): 0.38572952
• LogD (pH = 7.4): 2.06437
• Log P: 3.4686556
• 摩尔折射率: 95.9147 cm^3
• 极化性: 36.057743 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.08
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5