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

• ChemBase编号: 434965
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(ncc(c1)C(=O)NCc1nc(cc(n1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-12-8-13(2)22-17(21-12)10-19-18(24)14-9-20-23(11-14)15-6-4-5-7-16(15)25-3/h4-9,11H,10H2,1-3H3,(H,19,24)
• InChIKey: RURKFCBWAVNCSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.027361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4515733
• LogD (pH = 7.4): 1.4518753
• Log P: 1.4518802
• 摩尔折射率: 94.8286 cm^3
• 极化性: 35.939774 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5