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

• ChemBase编号: 677496
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N5OS/c1-21-12-19-20-17(21)24-16-8-7-13(23-16)11-22-10-4-6-15(22)14-5-2-3-9-18-14/h2-3,5,7-9,12,15H,4,6,10-11H2,1H3
• InChIKey: CPIXCXJVJRSYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.978856
• LogD (pH = 7.4): 2.1925774
• Log P: 2.2879605
• 摩尔折射率: 95.6898 cm^3
• 极化性: 36.254356 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: 1.28
• LOG S: -0.48
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5