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

• ChemBase编号: 726434
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n[nH]c(c1)C)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C17H18N6O/c1-10-8-15(23-22-10)17(24)21-12(3)14-9-19-16(20-11(14)2)13-4-6-18-7-5-13/h4-9,12H,1-3H3,(H,21,24)(H,22,23)
• InChIKey: XOVPEBDHYXJYMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.991034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.362651
• LogD (pH = 7.4): 1.3642807
• Log P: 1.365396
• 摩尔折射率: 102.0396 cm^3
• 极化性: 34.372025 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -4.82
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4