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

• ChemBase编号: 865292
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1occc1)CN(Cc1ncccc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CN(Cc1ccccn1)C)c1ccco1
• InChI: InChI=1S/C20H26N6O/c1-24-11-8-17(9-12-24)26-19(22-20(23-26)18-7-5-13-27-18)15-25(2)14-16-6-3-4-10-21-16/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3
• InChIKey: MQOGJTZPOSKFAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5135256
• LogD (pH = 7.4): 0.4163757
• Log P: 1.867806
• 摩尔折射率: 127.1918 cm^3
• 极化性: 40.92087 Å^3
• 极化表面积: 63.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.1
• 极化表面积: 63.22 Å^2