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

• ChemBase编号: 512020
• 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)Cl)CN(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H20ClN5/c1-10-5-6-13-14(7-10)19-15(18-13)9-21(3)8-12-11(2)20-22(4)16(12)17/h5-7H,8-9H2,1-4H3,(H,18,19)
• InChIKey: GUHBUQDTCYHIOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.750752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9297949
• LogD (pH = 7.4): 2.3801427
• Log P: 2.3902473
• 摩尔折射率: 100.7928 cm^3
• 极化性: 35.279377 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: 2.93
• LOG S: -3.01
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4