5,6-dimethyl-2-{[1-(6-methylpyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 532777
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(nc(n1)CCSC)c1nc(ccc1)C)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CSCCc1nc(n(n1)c1cccc(n1)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H22N6OS/c1-12-10-18(25)23(21-14(12)3)11-17-20-15(8-9-26-4)22-24(17)16-7-5-6-13(2)19-16/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: GOKJKFIFBGCUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{[1-(6-methylpyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{[2-(6-methylpyridin-2-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-({1-(6-methylpyridin-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7235332
• LogD (pH = 7.4): 2.723758
• Log P: 2.7237608
• 摩尔折射率: 105.6203 cm^3
• 极化性: 39.092083 Å^3
• 极化表面积: 76.27 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.9
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6