N-benzyl-1-methyl-N-[(6-methylpyridin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 484105
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(Cc1cccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-4-9-19-14-21(25(3)24-19)22(27)26(15-18-11-6-5-7-12-18)16-20-13-8-10-17(2)23-20/h5-8,10-14H,4,9,15-16H2,1-3H3
• InChIKey: AMENKDMHUQECOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-N-[(6-methylpyridin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-benzyl-2-methyl-N-[(6-methylpyridin-2-yl)methyl]-5-propylpyrazole-3-carboxamide
• 别名: N-benzyl-1-methyl-N-[(6-methyl-2-pyridinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.254627
• LogD (pH = 7.4): 3.3385057
• Log P: 3.33969
• 摩尔折射率: 118.6677 cm^3
• 极化性: 40.917305 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: 2.18
• LOG S: -2.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7