4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 743434
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C(c2ncncc2)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H21N5O/c1-13-11-14(2)24(22-13)17-7-5-16(6-8-17)19(25)23(4)15(3)18-9-10-20-12-21-18/h5-12,15H,1-4H3
• InChIKey: RZNFMMHHQRYJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1378503
• LogD (pH = 7.4): 2.1391702
• Log P: 2.139187
• 摩尔折射率: 98.2813 cm^3
• 极化性: 37.08655 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4