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

• ChemBase编号: 362704
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3c(onc3C)C)CCC2)cc1
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C17H21N5O2S/c1-11-16(12(2)24-20-11)14-5-4-8-22(14)9-13-6-7-15(23-13)25-17-19-18-10-21(17)3/h6-7,10,14H,4-5,8-9H2,1-3H3
• InChIKey: XVQFRZBQIMZVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(5-{[2-(3,5-dimethylisoxazol-4-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09789073
• LogD (pH = 7.4): 1.5687304
• Log P: 1.9674486
• 摩尔折射率: 99.477 cm^3
• 极化性: 36.697243 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: 1.2
• LOG S: -1.83
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5