2-{5-[5-(1H-imidazol-1-ylmethyl)furan-2-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 490448
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(n(nc(n1)CCSC)c1ncccc1)c1oc(cc1)Cn1cncc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(o1)Cn1cncc1)c1ccccn1
• InChI: InChI=1S/C18H18N6OS/c1-26-11-7-16-21-18(24(22-16)17-4-2-3-8-20-17)15-6-5-14(25-15)12-23-10-9-19-13-23/h2-6,8-10,13H,7,11-12H2,1H3
• InChIKey: QCTXMSJQLHPJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(1H-imidazol-1-ylmethyl)furan-2-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[5-(imidazol-1-ylmethyl)furan-2-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[5-(1H-imidazol-1-ylmethyl)-2-furyl]-3-[2-(methylthio)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): 2.3184547
• LogD (pH = 7.4): 2.8913496
• Log P: 2.959509
• 摩尔折射率: 113.2901 cm^3
• 极化性: 38.783714 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7