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

• ChemBase编号: 697234
• 分子式: C14H22ClN5
• 平均质量: 295.81098
• 单一同位素质量: 295.15637341
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CCCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C14H22ClN5/c1-10-8-11(2)20(18-10)7-5-6-19(4)9-13-14(15)12(3)16-17-13/h8H,5-7,9H2,1-4H3,(H,16,17)
• InChIKey: OCTYLGSVUWYGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.022990564
• LogD (pH = 7.4): 1.360817
• Log P: 1.4947147
• 摩尔折射率: 95.1609 cm^3
• 极化性: 31.386927 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.88
• LOG S: -2.81
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6