3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 685582
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NCCc2cc(=O)[nH]cn2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)24(23-13)11-15-4-3-5-16(9-15)19(26)20-7-6-17-10-18(25)22-12-21-17/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: XGQCXSKMVMVMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.431182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7038946
• LogD (pH = 7.4): 0.7031456
• Log P: 0.7067437
• 摩尔折射率: 112.1164 cm^3
• 极化性: 36.874653 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.03
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6