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

• ChemBase编号: 634676
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1nn(cc1c1cc(C(N(C)C)C)ccc1)CCN1CCCC1
• Canonical SMILES: CN(C(c1cccc(c1)c1nnn(c1)CCN1CCCC1)C)C
• InChI: InChI=1S/C18H27N5/c1-15(21(2)3)16-7-6-8-17(13-16)18-14-23(20-19-18)12-11-22-9-4-5-10-22/h6-8,13-15H,4-5,9-12H2,1-3H3
• InChIKey: ASYSUVIKFJOMDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7825603
• LogD (pH = 7.4): -0.86787134
• Log P: 2.8357196
• 摩尔折射率: 106.6042 cm^3
• 极化性: 37.918476 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6