1-{[3-(furan-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 335210
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(nn(c1CN1CC(CC1)N(C)C)CCc1ccccc1)c1occc1
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(nn1CCc1ccccc1)c1ccco1)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)18-11-12-25(15-18)16-20-22-21(19-9-6-14-27-19)23-26(20)13-10-17-7-4-3-5-8-17/h3-9,14,18H,10-13,15-16H2,1-2H3
• InChIKey: FBMMAFWWFCKQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(furan-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[5-(furan-2-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[3-(2-furyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3335381
• LogD (pH = 7.4): 1.0884721
• Log P: 3.1437068
• 摩尔折射率: 129.7605 cm^3
• 极化性: 41.753067 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.32
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7