5-chloro-2-oxo-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 536791
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C(C)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-9(2)21(8-14-10(3)19-20(5)11(14)4)16(23)13-6-12(17)7-18-15(13)22/h6-7,9H,8H2,1-5H3,(H,18,22)
• InChIKey: GTNJHNGMYVJLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-oxo-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-isopropyl-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-isopropyl-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0076171
• LogD (pH = 7.4): 1.0041785
• Log P: 1.0097586
• 摩尔折射率: 102.876 cm^3
• 极化性: 33.924007 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: 0.75
• LOG S: -2.3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4