[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 572722
• 分子式: C16H23ClN4
• 平均质量: 306.83362
• 单一同位素质量: 306.16112444
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1c(C)nn(c1Cl)C)Cc1ccccn1)C
• InChI: InChI=1S/C16H23ClN4/c1-12(2)9-21(10-14-7-5-6-8-18-14)11-15-13(3)19-20(4)16(15)17/h5-8,12H,9-11H2,1-4H3
• InChIKey: CCORNWLGLVUFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6145114
• LogD (pH = 7.4): 2.5774508
• Log P: 2.625504
• 摩尔折射率: 98.5792 cm^3
• 极化性: 33.82535 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: 2.97
• LOG S: -1.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6