N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 598806
• 分子式: C15H21ClN4O2S
• 平均质量: 356.87084
• 单一同位素质量: 356.10737461
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(CC1)NS(=O)(=O)C)nn2C
• InChI: InChI=1S/C15H21ClN4O2S/c1-19-14-5-3-4-12(16)15(14)13(17-19)10-20-8-6-11(7-9-20)18-23(2,21)22/h3-5,11,18H,6-10H2,1-2H3
• InChIKey: KZUDISKEQYJFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.531821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45365036
• LogD (pH = 7.4): 0.52218777
• Log P: 0.5719603
• 摩尔折射率: 102.541 cm^3
• 极化性: 37.28772 Å^3

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.97