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

• ChemBase ID: 598806
• Molecular Formular: C15H21ClN4O2S
• Molecular Mass: 356.87084
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.531821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45365036
• LogD (pH = 7.4): 0.52218777
• Log P: 0.5719603
• Molar Refractivity: 102.541 cm^3
• Polarizability: 37.28772 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.97