1-ethyl-N,N-dimethyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazol-5-amine

• ChemBase编号: 548208
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1c(n(nc1c1ccc(C(N2CCCCC2)C)cc1)CC)N(C)C
• Canonical SMILES: CCn1nc(nc1N(C)C)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H29N5/c1-5-24-19(22(3)4)20-18(21-24)17-11-9-16(10-12-17)15(2)23-13-7-6-8-14-23/h9-12,15H,5-8,13-14H2,1-4H3
• InChIKey: FYIAOSFHYDZNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,N-dimethyl-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 2-ethyl-N,N-dimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1,2,4-triazol-3-amine
• 别名: 1-ethyl-N,N-dimethyl-3-[4-(1-piperidin-1-ylethyl)phenyl]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9133854
• LogD (pH = 7.4): 2.285701
• Log P: 4.40629
• 摩尔折射率: 123.3006 cm^3
• 极化性: 38.65004 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.17
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5