N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 783558
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-11-8-12(2)21-17(20-11)10-19-18(24)16-9-15(22-23-16)13-4-6-14(25-3)7-5-13/h4-9H,10H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: FMRDWPFCSJXIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.45243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6840411
• LogD (pH = 7.4): 1.6806843
• Log P: 1.6844124
• 摩尔折射率: 94.796 cm^3
• 极化性: 36.609287 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.46
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5