N-benzyl-3-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 316685
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(Cc2nc(ccc2)C)Cc2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N(Cc1cccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-4-13-26-16-21(18(3)24-26)22(27)25(14-19-10-6-5-7-11-19)15-20-12-8-9-17(2)23-20/h5-12,16H,4,13-15H2,1-3H3
• InChIKey: KTHYPTAJQUIBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-benzyl-3-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: N-benzyl-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0688024
• LogD (pH = 7.4): 3.1527297
• Log P: 3.1539147
• 摩尔折射率: 118.8349 cm^3
• 极化性: 40.916027 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.8
• LOG S: -2.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7