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

• ChemBase编号: 724805
• 分子式: C15H28ClN5
• 平均质量: 313.86932
• 单一同位素质量: 313.2033236
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CC(NCCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C15H28ClN5/c1-12(11-20-9-7-19(4)8-10-20)17-5-6-21-14(3)15(16)13(2)18-21/h12,17H,5-11H2,1-4H3
• InChIKey: WLFZVHDMIJXHFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.397322
• LogD (pH = 7.4): -1.5349513
• Log P: 1.2540177
• 摩尔折射率: 100.7198 cm^3
• 极化性: 34.74188 Å^3
• 极化表面积: 36.33 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.78
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6