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

• ChemBase编号: 629492
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: n1(c(nc(n1)C)CCc1n[nH]c(=O)cc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nn(c(n1)CCc1ccc(=O)[nH]n1)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H16N6OS/c1-10-18-16(7-3-12-4-8-17(24)21-20-12)23(22-10)13-5-6-14-15(9-13)25-11(2)19-14/h4-6,8-9H,3,7H2,1-2H3,(H,21,24)
• InChIKey: DDVXOAZLRZQBMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1420052
• LogD (pH = 7.4): 2.1459713
• Log P: 2.1463337
• 摩尔折射率: 96.8573 cm^3
• 极化性: 37.27028 Å^3
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.91
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4