{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(furan-2-ylmethyl)(3-methylbutan-2-yl)amine

• ChemBase编号: 546628
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1occc1)C(C(C)C)C)C
• Canonical SMILES: CC(C(N(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccco1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)16(4)22(11-19-7-6-8-25-19)10-18-9-15(3)24(17(18)5)23-12-20-21-13-23/h6-9,12-14,16H,10-11H2,1-5H3
• InChIKey: XYTGBRGNUILLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl){[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(2-furylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4155332
• LogD (pH = 7.4): 0.12411451
• Log P: 1.8361638
• 摩尔折射率: 105.2758 cm^3
• 极化性: 37.94145 Å^3
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.72
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 7