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

• ChemBase编号: 862499
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-13(2)22-18(21-12)7-8-20-19(25)17-11-16(23-24-17)14-5-4-6-15(10-14)26-3/h4-6,9-11H,7-8H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: NYARGKWDNHDJNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8743562
• LogD (pH = 7.4): 1.8705915
• Log P: 1.8751926
• 摩尔折射率: 99.4954 cm^3
• 极化性: 38.45526 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6