5-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 648429
• 分子式: C16H22ClN5O3
• 平均质量: 367.83058
• 单一同位素质量: 367.14111727
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C
• InChI: InChI=1S/C16H22ClN5O3/c1-9-12(15(23)19-10(2)13(9)17)16(24)20-11(3)14-21-18-8-22(14)6-5-7-25-4/h8,11H,5-7H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: WXJYETRKISCUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.667932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50112635
• LogD (pH = 7.4): -0.5030601
• Log P: -0.5009887
• 摩尔折射率: 98.0659 cm^3
• 极化性: 35.809433 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.77
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7