5-chloro-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 441103
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccccc2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H15ClN4O2/c1-21(17(24)13-7-15(18)16(23)19-9-13)10-12-8-20-22(11-12)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,19,23)
• InChIKey: AUARTRVDDDONKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-6-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.24267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5633012
• LogD (pH = 7.4): 1.5579184
• Log P: 1.5634025
• 摩尔折射率: 93.4257 cm^3
• 极化性: 35.19156 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.18
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4