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

• ChemBase编号: 753397
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1ccncc1
• InChI: InChI=1S/C17H16N4O/c22-17(19-11-7-13-5-9-18-10-6-13)15-3-1-14(2-4-15)16-8-12-20-21-16/h1-6,8-10,12H,7,11H2,(H,19,22)(H,20,21)
• InChIKey: AZHIQMXUQJCCJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0638397
• LogD (pH = 7.4): 2.1785457
• Log P: 2.1802838
• 摩尔折射率: 85.6954 cm^3
• 极化性: 33.30666 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.28
• LOG S: -1.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5