N-methyl-3-(3-methylphenyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 429998
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H19N5O/c1-12-5-4-6-14(9-12)17-15(10-21-22-17)18(24)23(3)13(2)16-7-8-19-11-20-16/h4-11,13H,1-3H3,(H,21,22)
• InChIKey: DSIYHTLFSLPAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-methylphenyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-(3-methylphenyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-(3-methylphenyl)-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.778465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5730672
• LogD (pH = 7.4): 2.5729373
• Log P: 2.5731182
• 摩尔折射率: 93.6712 cm^3
• 极化性: 36.01757 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4