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

• ChemBase编号: 527140
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N(Cc1cnccc1)CCCC)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-2-3-13-24(15-16-5-4-11-21-14-16)20(25)18-8-6-17(7-9-18)19-10-12-22-23-19/h4-12,14H,2-3,13,15H2,1H3,(H,22,23)
• InChIKey: VIVVRHBVYWKHFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3667853
• LogD (pH = 7.4): 3.4381862
• Log P: 3.4391975
• 摩尔折射率: 99.7107 cm^3
• 极化性: 38.8408 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7