2-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 760343
• 分子式: C19H16N4S
• 平均质量: 332.42214
• 单一同位素质量: 332.10956753
• SMILES: n1n(Cc2c(ncs2)C)ccc1c1cc(c2ncccc2)ccc1
• Canonical SMILES: Cc1ncsc1Cn1ccc(n1)c1cccc(c1)c1ccccn1
• InChI: InChI=1S/C19H16N4S/c1-14-19(24-13-21-14)12-23-10-8-18(22-23)16-6-4-5-15(11-16)17-7-2-3-9-20-17/h2-11,13H,12H2,1H3
• InChIKey: UHHYEUNYUWDAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 2-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 2-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8653302
• LogD (pH = 7.4): 3.8962512
• Log P: 3.8966603
• 摩尔折射率: 106.5295 cm^3
• 极化性: 39.07854 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.63
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4