[(3,5-dichloropyridin-4-yl)methyl](ethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 590493
• 分子式: C14H18Cl2N4
• 平均质量: 313.22552
• 单一同位素质量: 312.09085196
• SMILES: c1(CN(Cc2cn(nc2)CC)CC)c(Cl)cncc1Cl
• Canonical SMILES: CCN(Cc1c(Cl)cncc1Cl)Cc1cnn(c1)CC
• InChI: InChI=1S/C14H18Cl2N4/c1-3-19(8-11-5-18-20(4-2)9-11)10-12-13(15)6-17-7-14(12)16/h5-7,9H,3-4,8,10H2,1-2H3
• InChIKey: KBRNSDNLGLPQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](ethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](ethyl)[(1-ethylpyrazol-4-yl)methyl]amine
• 别名: N-[(3,5-dichloropyridin-4-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2641737
• LogD (pH = 7.4): 2.75907
• Log P: 2.7710085
• 摩尔折射率: 95.0666 cm^3
• 极化性: 32.114384 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.0
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6