5-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 339084
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(c2c(n[nH]1)CCN(C2)CC(=O)NCCc1ccc(Cl)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-20-18(26)17-14-10-24(9-7-15(14)22-23-17)11-16(25)21-8-6-12-2-4-13(19)5-3-12/h2-5H,6-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: YAMKDQKZCIZPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-({[2-(4-chlorophenyl)ethyl]carbamoyl}methyl)-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2-{[2-(4-chlorophenyl)ethyl]amino}-2-oxoethyl)-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.395944
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36345762
• LogD (pH = 7.4): 0.7813
• Log P: 0.79475176
• Molar Refractivity: 101.8484 cm^3
• Polarizability: 38.13333 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.71
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6