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

• ChemBase编号: 426573
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(n(nc(n1)CCSC)c1c(OC)cccc1)Cn1nc(ccc1=O)C
• Canonical SMILES: CSCCc1nn(c(n1)Cn1nc(C)ccc1=O)c1ccccc1OC
• InChI: InChI=1S/C18H21N5O2S/c1-13-8-9-18(24)22(20-13)12-17-19-16(10-11-26-3)21-23(17)14-6-4-5-7-15(14)25-2/h4-9H,10-12H2,1-3H3
• InChIKey: URAXJLWPGPDJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.58555
• LogD (pH = 7.4): 2.5856507
• Log P: 2.585652
• 摩尔折射率: 104.9783 cm^3
• 极化性: 39.566467 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.21
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 7