4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 322910
• 分子式: C13H18ClN5O2S
• 平均质量: 343.83232
• 单一同位素质量: 343.08697352
• SMILES: S(=O)(=O)(N1CCN(Cc2nn(c3c2c(Cl)ccc3)C)CC1)N
• Canonical SMILES: Clc1cccc2c1c(CN1CCN(CC1)S(=O)(=O)N)nn2C
• InChI: InChI=1S/C13H18ClN5O2S/c1-17-12-4-2-3-10(14)13(12)11(16-17)9-18-5-7-19(8-6-18)22(15,20)21/h2-4H,5-9H2,1H3,(H2,15,20,21)
• InChIKey: YUCSGDYGABNTQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0526177
• LogD (pH = 7.4): 0.15832901
• Log P: 0.15989542
• 摩尔折射率: 96.8114 cm^3
• 极化性: 35.14456 Å^3
• 极化表面积: 84.46 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: 1
• Log P: 0.0
• LOG S: -2.01
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 2