4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 522769
• 分子式: C15H22ClN5O2S
• 平均质量: 371.88548
• 单一同位素质量: 371.11827365
• SMILES: S(=O)(=O)(N1CCN(Cc2nn(c3c2c(Cl)ccc3)C)CC1)N(C)C
• Canonical SMILES: Clc1cccc2c1c(CN1CCN(CC1)S(=O)(=O)N(C)C)nn2C
• InChI: InChI=1S/C15H22ClN5O2S/c1-18(2)24(22,23)21-9-7-20(8-10-21)11-13-15-12(16)5-4-6-14(15)19(3)17-13/h4-6H,7-11H2,1-3H3
• InChIKey: MJBZXQKTADQSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(4-chloro-1-methylindazol-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50451124
• LogD (pH = 7.4): 0.60579073
• Log P: 0.60724753
• 摩尔折射率: 106.6048 cm^3
• 极化性: 38.816715 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.47
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2