N-methyl-3-phenyl-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 488540
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1c[nH]nc1c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-3-17(15-10-7-11-20-12-15)23(2)19(24)16-13-21-22-18(16)14-8-5-4-6-9-14/h4-13,17H,3H2,1-2H3,(H,21,22)
• InChIKey: CGDGZDFPXDTCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-phenyl-N-[1-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-phenyl-N-(1-pyridin-3-ylpropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.784192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9857614
• LogD (pH = 7.4): 3.0532646
• Log P: 3.054396
• 摩尔折射率: 94.7799 cm^3
• 极化性: 37.003708 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.72
• LOG S: -1.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5