3-methyl-5-[1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 416158
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)c2oc(cc2)Oc2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-12-19-17(21-20-12)14-8-5-11-22(14)18(23)15-9-10-16(25-15)24-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11H2,1H3,(H,19,20,21)
• InChIKey: JSDOYVCOTWJTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• 别名: 3-methyl-5-[1-(5-phenoxy-2-furoyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.38

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.335377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.325826
• LogD (pH = 7.4): 2.2802246
• Log P: 2.3264916
• 摩尔折射率: 91.5266 cm^3
• 极化性: 34.32125 Å^3
• 极化表面积: 84.25 Å^2