3-ethyl-1-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 710120
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC(c1cnc(nc1C)c1ccncc1)C)C
• InChI: InChI=1S/C19H22N6O/c1-5-15-10-17(25(4)24-15)19(26)23-13(3)16-11-21-18(22-12(16)2)14-6-8-20-9-7-14/h6-11,13H,5H2,1-4H3,(H,23,26)
• InChIKey: YJUHGOPRWVSMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-2-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazole-3-carboxamide
• 别名: 3-ethyl-1-methyl-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5798479
• LogD (pH = 7.4): 1.5826344
• Log P: 1.5826701
• 摩尔折射率: 121.5738 cm^3
• 极化性: 37.967678 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.38
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4