[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase编号: 505784
• 分子式: C15H24ClN5
• 平均质量: 309.83756
• 单一同位素质量: 309.17202347
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cn(nc1)CC)C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(C)C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H24ClN5/c1-6-21-9-13(7-17-21)8-20(11(2)3)10-14-12(4)18-19(5)15(14)16/h7,9,11H,6,8,10H2,1-5H3
• InChIKey: XJZBJCVTZNHKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8069024
• LogD (pH = 7.4): 1.9882951
• Log P: 2.0754523
• 摩尔折射率: 110.3335 cm^3
• 极化性: 33.299606 Å^3
• 极化表面积: 38.88 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: 2.49
• LOG S: -2.58
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6