1-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 537590
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1ncccc1)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1ccccn1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O/c1-3-9-16-14-18(24(2)23-16)20(25)22-19(15-10-5-4-6-11-15)17-12-7-8-13-21-17/h4-8,10-14,19H,3,9H2,1-2H3,(H,22,25)
• InChIKey: NWVKAYLXACXOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3531065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1904771
• LogD (pH = 7.4): 3.1965222
• Log P: 3.1966
• 摩尔折射率: 108.9248 cm^3
• 极化性: 37.306004 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6