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

• ChemBase编号: 636797
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c28-22(18-8-6-17(7-9-18)20-11-15-25-27-20)24-14-12-21-23-13-10-19(26-21)16-4-2-1-3-5-16/h1-11,13,15H,12,14H2,(H,24,28)(H,25,27)
• InChIKey: GXIBUIYMENWQAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8380625
• LogD (pH = 7.4): 3.8382585
• Log P: 3.8382611
• 摩尔折射率: 108.7359 cm^3
• 极化性: 43.414845 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6