3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)azetidin-3-yl]pyridine

• ChemBase编号: 394664
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C1)c1cnccc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H17N5OS/c1-20-11-18-19-16(20)23-15-5-4-14(22-15)10-21-8-13(9-21)12-3-2-6-17-7-12/h2-7,11,13H,8-10H2,1H3
• InChIKey: CNPXVEYPFYUICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)azetidin-3-yl]pyridine
• 别名: 3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)azetidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34332338
• LogD (pH = 7.4): 1.157438
• Log P: 1.365824
• 摩尔折射率: 91.7209 cm^3
• 极化性: 34.340862 Å^3
• 极化表面积: 59.98 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: 1.19
• LOG S: -0.3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5