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

• ChemBase编号: 826103
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: n1(c(n[nH]c1=O)C1CN(c2ncc(C(=O)O)cc2Cl)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C15H18ClN5O3/c1-2-21-12(18-19-15(21)24)9-4-3-5-20(8-9)13-11(16)6-10(7-17-13)14(22)23/h6-7,9H,2-5,8H2,1H3,(H,19,24)(H,22,23)
• InChIKey: PFGXXTKJVRSHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8864657
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4822341
• LogD (pH = 7.4): -1.0478495
• Log P: 1.3036038
• 摩尔折射率: 89.0993 cm^3
• 极化性: 33.137493 Å^3
• 极化表面积: 98.13 Å^2

Provided by Chembridge

• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.82