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

• ChemBase编号: 527905
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-21-13(9-16(24)22-11)6-7-19-18(25)15-10-20-23-17(15)12-4-3-5-14(8-12)26-2/h3-5,8-10H,6-7H2,1-2H3,(H,19,25)(H,20,23)(H,21,22,24)
• InChIKey: QYKCUVBETKGRHO-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-4-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.757526
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1457012
• LogD (pH = 7.4): 2.143875
• Log P: 2.1457617
• 摩尔折射率: 97.3208 cm^3
• 极化性: 37.307045 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: -0.29
• LOG S: -2.84
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6