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

• ChemBase编号: 468480
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n12c(nnc1CCN(Cc1c(ccs1)C)CC2)C1OCCC1
• Canonical SMILES: Cc1ccsc1CN1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C16H22N4OS/c1-12-5-10-22-14(12)11-19-6-4-15-17-18-16(20(15)8-7-19)13-3-2-9-21-13/h5,10,13H,2-4,6-9,11H2,1H3
• InChIKey: WVVMUVLBBKVUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylthiophen-2-yl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3-methylthiophen-2-yl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(3-methyl-2-thienyl)methyl]-3-(tetrahydro-2-furanyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9045037
• LogD (pH = 7.4): 0.85668993
• Log P: 1.915524
• 摩尔折射率: 89.4499 cm^3
• 极化性: 33.45589 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.43
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3