5-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 846511
• 分子式: C19H18ClN7
• 平均质量: 379.84612
• 单一同位素质量: 379.13122129
• SMILES: n1(nc(c(c1C)Cl)C)CCn1c(c2cnc(nc2)c2ncccc2)ncc1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H18ClN7/c1-13-17(20)14(2)27(25-13)10-9-26-8-7-22-19(26)15-11-23-18(24-12-15)16-5-3-4-6-21-16/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: ALGMEXSFRULNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3617787
• LogD (pH = 7.4): 2.7329435
• Log P: 2.741307
• 摩尔折射率: 136.096 cm^3
• 极化性: 40.360558 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5