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

• ChemBase编号: 375877
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1[nH]c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C16H20ClN5/c1-10-13(11(2)22(4)20-10)8-21(3)9-16-18-14-6-5-12(17)7-15(14)19-16/h5-7H,8-9H2,1-4H3,(H,18,19)
• InChIKey: KQYXYOJSWFVOIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2467034
• LogD (pH = 7.4): 2.2996466
• Log P: 2.3613765
• 摩尔折射率: 100.9002 cm^3
• 极化性: 35.24346 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.88
• LOG S: -2.97
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4