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

• ChemBase编号: 352395
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1nn(cc1c1cc(C(N(C)C)C)ccc1)CCn1nccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nnn(c1)CCn1cccn1)C)C
• InChI: InChI=1S/C17H22N6/c1-14(21(2)3)15-6-4-7-16(12-15)17-13-23(20-19-17)11-10-22-9-5-8-18-22/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: WBVNKBUANDXRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{1-[2-(pyrazol-1-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-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): -0.6660192
• LogD (pH = 7.4): 0.7955457
• Log P: 2.6408584
• 摩尔折射率: 114.0365 cm^3
• 极化性: 36.044834 Å^3
• 极化表面积: 51.77 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: 1.74
• LOG S: -1.94
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6