N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 379188
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(ncc(c1)CCNC(=O)c1cnc(nc1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-21(18-13-24-20(25-14-18)17-5-4-9-22-12-17)23-10-8-16-11-26-27(15-16)19-6-2-1-3-7-19/h1-7,9,11-15H,8,10H2,(H,23,28)
• InChIKey: YDOUWBFMMPVBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.095323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.163637
• LogD (pH = 7.4): 2.1718907
• Log P: 2.171998
• 摩尔折射率: 117.6809 cm^3
• 极化性: 41.115692 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.43
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6