[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

• ChemBase编号: 576483
• 分子式: C11H17ClN6
• 平均质量: 268.74588
• 单一同位素质量: 268.12032225
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C11H17ClN6/c1-4-18-7-13-16-10(18)6-17(3)5-9-11(12)8(2)14-15-9/h7H,4-6H2,1-3H3,(H,14,15)
• InChIKey: JGPKWFNWSIGUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl][(4-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(4-chloro-3-methyl-1H-pyrazol-5-yl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.743302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14533706
• LogD (pH = 7.4): 0.17307891
• Log P: 0.17344445
• 摩尔折射率: 74.3178 cm^3
• 极化性: 27.022793 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.43
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5