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

• ChemBase编号: 559737
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3onc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H19N5O2S/c1-11-8-14(23-19-11)13-4-3-7-21(13)9-12-5-6-15(22-12)24-16-18-17-10-20(16)2/h5-6,8,10,13H,3-4,7,9H2,1-2H3
• InChIKey: HQIGUKAJLZOTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.050418925
• LogD (pH = 7.4): 1.460524
• Log P: 1.6878884
• 摩尔折射率: 94.2048 cm^3
• 极化性: 34.93968 Å^3
• 极化表面积: 73.12 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: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.87
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5