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

• ChemBase编号: 498389
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ncccc1C)Cc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H26N4O/c1-16-8-7-13-23-21(16)15-26(14-19-9-5-4-6-10-19)22(27)12-11-20-17(2)24-25-18(20)3/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: QUPAOCOCKWNABF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.096828
• LogD (pH = 7.4): 3.1564415
• Log P: 3.157255
• 摩尔折射率: 108.5981 cm^3
• 极化性: 41.13022 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