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

• ChemBase编号: 623616
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(n(nc(n1)CCOC)C1CCCCC1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)C1CCCCC1
• InChI: InChI=1S/C16H21ClN4O2/c1-23-8-7-14-19-15(11-9-13(17)16(22)18-10-11)21(20-14)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3,(H,18,22)
• InChIKey: UCJFCQFHKIDEQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.796861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8176796
• LogD (pH = 7.4): 2.816113
• Log P: 2.817701
• 摩尔折射率: 101.5597 cm^3
• 极化性: 33.80717 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5