5-ethyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 531187
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1n(ccc1c1cc(c2ncc(cn2)CC)ccc1)Cc1ccncc1
• Canonical SMILES: CCc1cnc(nc1)c1cccc(c1)c1ccn(n1)Cc1ccncc1
• InChI: InChI=1S/C21H19N5/c1-2-16-13-23-21(24-14-16)19-5-3-4-18(12-19)20-8-11-26(25-20)15-17-6-9-22-10-7-17/h3-14H,2,15H2,1H3
• InChIKey: XGKIKQZXSNKESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 5-ethyl-2-{3-[1-(4-pyridinylmethyl)-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): 4.01314
• LogD (pH = 7.4): 4.1939363
• Log P: 4.1969767
• 摩尔折射率: 123.8989 cm^3
• 极化性: 40.704502 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.21
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5