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

• ChemBase编号: 864178
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cncnc2)ccc1
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C18H16N6/c1-23-13-21-10-17(23)11-24-6-5-18(22-24)15-4-2-3-14(7-15)16-8-19-12-20-9-16/h2-10,12-13H,11H2,1H3
• InChIKey: XUKYABJYUGTEBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.8677 cm^3
• 极化性: 37.229248 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3776926
• LogD (pH = 7.4): 1.8423094
• Log P: 1.9075768

Provided by Chembridge

• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.7