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

• ChemBase编号: 378401
• 分子式: C11H14N4S
• 平均质量: 234.32066
• 单一同位素质量: 234.09391747
• SMILES: n12c(nnc1)CCN(Cc1cscc1)CC2
• Canonical SMILES: s1ccc(c1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C11H14N4S/c1-3-14(7-10-2-6-16-8-10)4-5-15-9-12-13-11(1)15/h2,6,8-9H,1,3-5,7H2
• InChIKey: CEQKMGMBSQDZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-thienylmethyl)-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): -1.8230807
• LogD (pH = 7.4): -0.053078014
• Log P: 0.7029663
• 摩尔折射率: 66.4442 cm^3
• 极化性: 24.363705 Å^3
• 极化表面积: 33.95 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: 0.47
• LOG S: -1.46
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2