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

• ChemBase编号: 473772
• 分子式: C21H17N7S
• 平均质量: 399.47158
• 单一同位素质量: 399.12661458
• SMILES: n1(c2ncc(c3cc(c4nn(Cc5c(ncs5)C)cc4)ccc3)cc2)cnnc1
• Canonical SMILES: Cc1ncsc1Cn1ccc(n1)c1cccc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C21H17N7S/c1-15-20(29-14-23-15)11-28-8-7-19(26-28)17-4-2-3-16(9-17)18-5-6-21(22-10-18)27-12-24-25-13-27/h2-10,12-14H,11H2,1H3
• InChIKey: QWVGFERUTXLVQS-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)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl}phenyl)-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9035575
• LogD (pH = 7.4): 2.9079244
• Log P: 2.9079804
• 摩尔折射率: 135.3796 cm^3
• 极化性: 44.55901 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: 1.89
• LOG S: -3.73
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5