7-[(5-methylthiophen-2-yl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 584472
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: n12c(nnc1CCN(Cc1sc(cc1)C)CC2)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C18H20N4S/c1-14-7-8-16(23-14)13-21-10-9-17-19-20-18(22(17)12-11-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
• InChIKey: FYXLVGBTFPSEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methylthiophen-2-yl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(5-methylthiophen-2-yl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(5-methyl-2-thienyl)methyl]-3-phenyl-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): 0.4332296
• LogD (pH = 7.4): 2.1167169
• Log P: 3.5060368
• 摩尔折射率: 106.3862 cm^3
• 极化性: 36.384136 Å^3
• 极化表面积: 33.95 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: 3.07
• LOG S: -3.9
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3