[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 537263
• 分子式: C11H16ClN5
• 平均质量: 253.73124
• 单一同位素质量: 253.10942322
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C11H16ClN5/c1-7-4-13-10(14-7)6-17(3)5-9-11(12)8(2)15-16-9/h4H,5-6H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: FBMDMNWRFUXIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-(4-chloro-3-methyl-1H-pyrazol-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.555662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.032701712
• LogD (pH = 7.4): 0.6644047
• Log P: 0.68478227
• 摩尔折射率: 69.0478 cm^3
• 极化性: 26.042582 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.47
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4