N-methyl-4-(1H-pyrazol-3-yl)-N-[1-(pyridin-2-yl)propyl]benzamide

• ChemBase编号: 362143
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N(C(c1ncccc1)CC)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)c1n[nH]cc1)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-3-18(17-6-4-5-12-20-17)23(2)19(24)15-9-7-14(8-10-15)16-11-13-21-22-16/h4-13,18H,3H2,1-2H3,(H,21,22)
• InChIKey: WQXCUUGZYMJLDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.273626
• LogD (pH = 7.4): 3.2878723
• Log P: 3.288057
• 摩尔折射率: 94.3328 cm^3
• 极化性: 36.995747 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: 1.49
• LOG S: -1.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5