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

• ChemBase编号: 609856
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(c2nccnc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC(c1cnccn1)C
• InChI: InChI=1S/C19H21N5O/c1-13-10-14(2)24(23-13)12-16-4-6-17(7-5-16)19(25)22-15(3)18-11-20-8-9-21-18/h4-11,15H,12H2,1-3H3,(H,22,25)
• InChIKey: NTEBKUFEERSALV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.918035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4674205
• LogD (pH = 7.4): 1.4701562
• Log P: 1.4701912
• 摩尔折射率: 107.5608 cm^3
• 极化性: 36.325806 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.74
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5