[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]methylamine

• ChemBase编号: 663924
• 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(CCCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C15H24ClN5/c1-11-9-12(2)21(17-11)8-6-7-19(4)10-14-13(3)18-20(5)15(14)16/h9H,6-8,10H2,1-5H3
• InChIKey: ISNHYTVIRASKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][3-(3,5-dimethylpyrazol-1-yl)propyl]methylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5603885
• LogD (pH = 7.4): 1.0711744
• Log P: 1.4134003
• 摩尔折射率: 110.5005 cm^3
• 极化性: 33.14687 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: 2.42
• LOG S: -2.52
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6