[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 769354
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H20ClN5/c1-20(8-7-12-9-18-21(2)10-12)11-14-16-13(17)5-4-6-15(16)22(3)19-14/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: AIRDVWOTHOCNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.029407129
• LogD (pH = 7.4): 1.792569
• Log P: 2.4878914
• 摩尔折射率: 112.3854 cm^3
• 极化性: 35.253654 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.34
• LOG S: -2.51
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5