dimethyl({3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl})amine

• ChemBase编号: 759538
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1(nc(nc1CCCN(C)C)CC(C)C)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCCN(C)C)c1ccccn1)C
• InChI: InChI=1S/C16H25N5/c1-13(2)12-14-18-16(9-7-11-20(3)4)21(19-14)15-8-5-6-10-17-15/h5-6,8,10,13H,7,9,11-12H2,1-4H3
• InChIKey: WZDUGSMMEUODDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]propyl})amine
• 别名: 3-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30737525
• LogD (pH = 7.4): 1.0992112
• Log P: 3.1699266
• 摩尔折射率: 87.4754 cm^3
• 极化性: 32.89934 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7