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

• ChemBase编号: 528077
• 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)c1c(O)cccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O2/c1-11-9-12(2)21-17(20-11)7-8-19-18(25)15-10-14(22-23-15)13-5-3-4-6-16(13)24/h3-6,9-10,24H,7-8H2,1-2H3,(H,19,25)(H,22,23)
• InChIKey: GONYJZUKCYAXSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81649
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7908484
• LogD (pH = 7.4): 1.7756443
• Log P: 1.7918262
• 摩尔折射率: 95.0131 cm^3
• 极化性: 36.54596 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 0.26
• LOG S: -2.61
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5