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

• ChemBase编号: 614748
• 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(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C16H20ClN5/c1-11-12(8-18-21(11)3)9-20(2)10-14-16-13(17)6-5-7-15(16)22(4)19-14/h5-8H,9-10H2,1-4H3
• InChIKey: LEKJOAIUNCLZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl][(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0456291
• LogD (pH = 7.4): 2.293922
• Log P: 2.3987916
• 摩尔折射率: 112.7801 cm^3
• 极化性: 35.249584 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.56
• LOG S: -2.7
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4