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

• ChemBase编号: 666011
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1ccccc1)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1nc(nn1C1CCN(CC1)C)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)15-18-9-10-19(27-18)21-22-20(16-7-5-4-6-8-16)23-26(21)17-11-13-25(3)14-12-17/h4-10,17H,11-15H2,1-3H3
• InChIKey: WYXQIKCNOQOMML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2219195
• LogD (pH = 7.4): 0.1436242
• Log P: 2.977206
• 摩尔折射率: 140.9104 cm^3
• 极化性: 42.51523 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.56
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5