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

• ChemBase编号: 392080
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCCCC1)Cn1nc(ccc1=O)C
• Canonical SMILES: Cc1ccc(=O)n(n1)Cc1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C19H23N5OS/c1-14-9-10-19(25)23(21-14)13-18-20-17(12-16-8-5-11-26-16)22-24(18)15-6-3-2-4-7-15/h5,8-11,15H,2-4,6-7,12-13H2,1H3
• InChIKey: PXNVFRIMKKVECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}-6-methylpyridazin-3-one
• 别名: 2-{[1-cyclohexyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5717301
• LogD (pH = 7.4): 3.5719101
• Log P: 3.5719123
• 摩尔折射率: 114.6016 cm^3
• 极化性: 38.535023 Å^3
• 极化表面积: 63.38 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: 2.07
• LOG S: -3.66
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5