5-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 539592
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C20H17N5/c1-15-10-21-7-5-18(15)13-25-8-6-20(24-25)17-4-2-3-16(9-17)19-11-22-14-23-12-19/h2-12,14H,13H2,1H3
• InChIKey: UBNIZBWDSRZKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-(3-{1-[(3-methylpyridin-4-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-(3-{1-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7881198
• LogD (pH = 7.4): 3.168691
• Log P: 3.1781187
• 摩尔折射率: 109.023 cm^3
• 极化性: 39.567158 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.43
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4