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

• ChemBase编号: 672000
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: c1(c(nn(c1)C)C)CN(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H20ClN5/c1-11-12(10-22(3)20-11)9-21(2)7-6-16-18-14-5-4-13(17)8-15(14)19-16/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
• InChIKey: FPUUCCTYHOWBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4327502
• LogD (pH = 7.4): 1.5112764
• Log P: 2.398828
• 摩尔折射率: 100.4499 cm^3
• 极化性: 35.244175 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.7
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5