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

• ChemBase编号: 351833
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)c1nc(nn1c1ccccn1)C)C)CC
• InChI: InChI=1S/C18H23N5O/c1-5-22(6-2)12-15-11-16(13(3)24-15)18-20-14(4)21-23(18)17-9-7-8-10-19-17/h7-11H,5-6,12H2,1-4H3
• InChIKey: WMAUROMYLXHLFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07552235
• LogD (pH = 7.4): 1.619229
• Log P: 3.124353
• 摩尔折射率: 107.0569 cm^3
• 极化性: 36.35609 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.08
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6