N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 549109
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-20-13(9-17(24)21-11)6-7-19-18(25)16-10-15(22-23-16)12-4-3-5-14(8-12)26-2/h3-5,8-10H,6-7H2,1-2H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: PYHWTIRAPNOROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.360102
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0213008
• LogD (pH = 7.4): 2.0167878
• Log P: 2.0213892
• 摩尔折射率: 97.1983 cm^3
• 极化性: 37.307255 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.28
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6