3-chloro-5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 745210
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: n1(c(nc(n1)C(C)C)c1cc(c(=O)[nH]c1)Cl)c1c(cncc1)C
• Canonical SMILES: CC(c1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)c1ccncc1C)C
• InChI: InChI=1S/C16H16ClN5O/c1-9(2)14-20-15(11-6-12(17)16(23)19-8-11)22(21-14)13-4-5-18-7-10(13)3/h4-9H,1-3H3,(H,19,23)
• InChIKey: YLAJZDPZPGZQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 3-chloro-5-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.79919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2719817
• LogD (pH = 7.4): 2.8354995
• Log P: 3.2632363
• 摩尔折射率: 90.9367 cm^3
• 极化性: 33.96259 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 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: -3.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3