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

• ChemBase编号: 607679
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3ccc(cc3)F)CCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H19FN4OS/c1-22-12-20-21-18(22)25-17-9-8-15(24-17)11-23-10-2-3-16(23)13-4-6-14(19)7-5-13/h4-9,12,16H,2-3,10-11H2,1H3
• InChIKey: PLKQAZCUJZPWOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4164054
• LogD (pH = 7.4): 3.05665
• Log P: 3.4146736
• 摩尔折射率: 98.5102 cm^3
• 极化性: 36.823032 Å^3
• 极化表面积: 47.09 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: 3.09
• LOG S: -3.44
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5