3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 398045
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: n1(c(=O)n(nc1C1CCN(c2nc(C(=O)O)c(cc2)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C16H20ClN5O3/c1-3-22-14(19-20(2)16(22)25)10-6-8-21(9-7-10)12-5-4-11(17)13(18-12)15(23)24/h4-5,10H,3,6-9H2,1-2H3,(H,23,24)
• InChIKey: BBWBGMYNMZQRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2075318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97728294
• LogD (pH = 7.4): -0.49332514
• Log P: 1.3798577
• 摩尔折射率: 93.778 cm^3
• 极化性: 34.96794 Å^3
• 极化表面积: 89.34 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: -0.56
• LOG S: -2.7
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4