5-acetyl-3-[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 711441
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c2nc(nn2CCCC)Cc2sccc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CCCCn1nc(nc1c1cc(C(=O)C)c([nH]c1=O)C)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-4-5-8-23-18(21-17(22-23)10-14-7-6-9-26-14)16-11-15(13(3)24)12(2)20-19(16)25/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,25)
• InChIKey: MPNMMHDCZRQMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[2-butyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-[1-butyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.743533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5755248
• LogD (pH = 7.4): 3.5753477
• Log P: 3.5755277
• 摩尔折射率: 115.5313 cm^3
• 极化性: 38.445404 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7