ethyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 707274
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1n(cc(n1)CN(Cc1ccncc1)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1nnn(c1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C17H19N5/c1-2-21(12-15-8-10-18-11-9-15)13-16-14-22(20-19-16)17-6-4-3-5-7-17/h3-11,14H,2,12-13H2,1H3
• InChIKey: OCBPDRHYSRWHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl[(1-phenyl-1,2,3-triazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4977151
• LogD (pH = 7.4): 2.509863
• Log P: 2.5646658
• 摩尔折射率: 88.0015 cm^3
• 极化性: 34.133644 Å^3
• 极化表面积: 46.84 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: 2.47
• LOG S: -1.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6