2-{3-cyclopropyl-5-[1-(pyridin-2-ylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 412742
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: n1(c(nc(n1)C1CC1)C(Sc1ncccc1)C)c1ncccc1
• Canonical SMILES: CC(c1nc(nn1c1ccccn1)C1CC1)Sc1ccccn1
• InChI: InChI=1S/C17H17N5S/c1-12(23-15-7-3-5-11-19-15)17-20-16(13-8-9-13)21-22(17)14-6-2-4-10-18-14/h2-7,10-13H,8-9H2,1H3
• InChIKey: QCYOLSLUZFMYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[1-(pyridin-2-ylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[1-(pyridin-2-ylsulfanyl)ethyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-cyclopropyl-5-[1-(pyridin-2-ylthio)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.064499
• LogD (pH = 7.4): 4.06723
• Log P: 4.0672655
• 摩尔折射率: 93.2706 cm^3
• 极化性: 35.109474 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.73
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5