3-(methoxymethyl)-1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 397349
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n1(c(=O)n(nc1COC)CC(=O)N1Cc2c(scc2)CC1)c1ccccc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccccc1)CC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H20N4O3S/c1-26-13-17-20-22(19(25)23(17)15-5-3-2-4-6-15)12-18(24)21-9-7-16-14(11-21)8-10-27-16/h2-6,8,10H,7,9,11-13H2,1H3
• InChIKey: GPDWMCLTRDLXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(methoxymethyl)-2-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-5-(methoxymethyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.526753
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1669664
• LogD (pH = 7.4): 2.1669664
• Log P: 2.1669664
• 摩尔折射率: 101.8127 cm^3
• 极化性: 38.696655 Å^3
• 极化表面积: 65.45 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: 0.85
• LOG S: -2.73
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5