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

• ChemBase编号: 619775
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1c(n(nc1c1cc(C(N(C)C)C)ccc1)CC)N(C)C
• Canonical SMILES: CCn1nc(nc1N(C)C)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H25N5/c1-7-21-16(20(5)6)17-15(18-21)14-10-8-9-13(11-14)12(2)19(3)4/h8-12H,7H2,1-6H3
• InChIKey: PSFILNNLDZFKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-{3-[1-(dimethylamino)ethyl]phenyl}-2-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
• 别名: 3-{3-[1-(dimethylamino)ethyl]phenyl}-1-ethyl-N,N-dimethyl-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): 0.25095955
• LogD (pH = 7.4): 1.8285816
• Log P: 3.6109774
• 摩尔折射率: 111.1586 cm^3
• 极化性: 33.850567 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: 2.26
• LOG S: -2.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5