1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 776057
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)c1cc(=O)n(cc1)CC)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-3-23-10-9-15(11-17(23)24)19(25)22(2)13-16-12-20-21-18(16)14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,20,21)
• InChIKey: BNHCLJMTEAFBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxamide
• 别名: 1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7344282
• LogD (pH = 7.4): 1.7345406
• Log P: 1.7345421
• 摩尔折射率: 98.3696 cm^3
• 极化性: 37.704464 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.51
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5