N-(2-methoxyethyl)-4-(1H-pyrazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 496452
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-25-13-12-23(14-15-6-9-20-10-7-15)19(24)17-4-2-16(3-5-17)18-8-11-21-22-18/h2-11H,12-14H2,1H3,(H,21,22)
• InChIKey: JDPBDIUEVRMMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-(1H-pyrazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-(1H-pyrazol-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(2-methoxyethyl)-4-(1H-pyrazol-3-yl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9585743
• LogD (pH = 7.4): 2.0667017
• Log P: 2.0683231
• 摩尔折射率: 96.8806 cm^3
• 极化性: 37.668606 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7