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

• ChemBase编号: 559267
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1n(ncc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccnn1C
• InChI: InChI=1S/C16H18N6O/c1-11(20-16(23)14-7-9-18-21(14)3)13-10-19-22(12(13)2)15-6-4-5-8-17-15/h4-11H,1-3H3,(H,20,23)
• InChIKey: RIAHTBWSZXQPHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1984943
• LogD (pH = 7.4): 1.1986346
• Log P: 1.1986364
• 摩尔折射率: 99.5134 cm^3
• 极化性: 32.30174 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.79
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4