5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-thiol

• ChemBase编号: 531651
• 分子式: C16H15N5S
• 平均质量: 309.3888
• 单一同位素质量: 309.10481651
• SMILES: n1(c(nc(n1)C1CC1)c1cnc(S)cc1)c1c(cncc1)C
• Canonical SMILES: Sc1ccc(cn1)c1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C16H15N5S/c1-10-8-17-7-6-13(10)21-16(12-4-5-14(22)18-9-12)19-15(20-21)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,18,22)
• InChIKey: ZGHANQVRNRFIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-thiol
• IUPAC传统名: 5-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyridine-2-thiol
• 别名: 5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-thiol

理论计算性质

JChem

• Acid pKa: 7.4285636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3456986
• LogD (pH = 7.4): 2.7485158
• Log P: 2.7277906
• 摩尔折射率: 99.7697 cm^3
• 极化性: 34.54021 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.06
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3