2-(3-cyclopropyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 432591
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c1(c2c3c(cs2)OCCO3)n(nc(n1)C1CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1c1scc2c1OCCO2)C1CC1
• InChI: InChI=1S/C16H14N4O2S/c1-2-6-17-12(3-1)20-16(18-15(19-20)10-4-5-10)14-13-11(9-23-14)21-7-8-22-13/h1-3,6,9-10H,4-5,7-8H2
• InChIKey: ZVZNSQJUKXUPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(3-cyclopropyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 2-[3-cyclopropyl-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.069774
• LogD (pH = 7.4): 3.0698164
• Log P: 3.0698168
• 摩尔折射率: 96.7229 cm^3
• 极化性: 32.942574 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.37
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3