N-benzyl-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(6-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 638946
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1nc(ccc1)C)Cc1ccccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)CCc1n[nH]c(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-8-7-11-20(23-16)15-26(14-19-9-5-4-6-10-19)22(27)13-12-21-17(2)18(3)24-25-21/h4-11H,12-15H2,1-3H3,(H,24,25)
• InChIKey: ZQBSSIGPOUBNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(6-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: N-benzyl-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(6-methylpyridin-2-yl)methyl]propanamide
• 别名: N-benzyl-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(6-methylpyridin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9458966
• LogD (pH = 7.4): 3.0299838
• Log P: 3.0311708
• 摩尔折射率: 108.1743 cm^3
• 极化性: 41.133286 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7