N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 389250
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H20N4O/c1-3-14-4-9-17(20-12-14)13-23(2)19(24)16-7-5-15(6-8-16)18-10-11-21-22-18/h4-12H,3,13H2,1-2H3,(H,21,22)
• InChIKey: FPIBEPKRAFNNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1057792
• LogD (pH = 7.4): 3.1541057
• Log P: 3.1547606
• 摩尔折射率: 94.9571 cm^3
• 极化性: 36.91658 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: 1.61
• LOG S: -1.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5