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

• ChemBase编号: 373389
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nn(cc1)C)C(=O)N(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)c1ccn(n1)C)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-15-7-6-10-17(20-15)14-23(13-16-8-4-3-5-9-16)19(24)18-11-12-22(2)21-18/h3-12H,13-14H2,1-2H3
• InChIKey: HGGPRBKWQXEEOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4440887
• LogD (pH = 7.4): 2.5278814
• Log P: 2.5290644
• 摩尔折射率: 104.5988 cm^3
• 极化性: 35.47212 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5