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

• ChemBase编号: 524522
• 分子式: C18H15N5S
• 平均质量: 333.4102
• 单一同位素质量: 333.10481651
• SMILES: n1n(Cc2c(ncs2)C)ccc1c1cc(c2cncnc2)ccc1
• Canonical SMILES: Cc1ncsc1Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C18H15N5S/c1-13-18(24-12-21-13)10-23-6-5-17(22-23)15-4-2-3-14(7-15)16-8-19-11-20-9-16/h2-9,11-12H,10H2,1H3
• InChIKey: FLBIVBZTAMUFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-(3-{1-[(4-methyl-1,3-thiazol-5-yl)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): 2.8041692
• LogD (pH = 7.4): 2.804962
• Log P: 2.804972
• 摩尔折射率: 105.7227 cm^3
• 极化性: 38.157978 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: 2.35
• LOG S: -3.64
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4