5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 531156
• Molecular Formular: C21H25ClN4O3
• Molecular Mass: 416.9012
• Monoisotopic Mass: 416.16151836
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cc2OCOc2cc1Cl)C)NC1CCCC1
• InChI: InChI=1S/C21H25ClN4O3/c1-25-17-6-7-26(10-13-8-18-19(9-16(13)22)29-12-28-18)11-15(17)20(24-25)21(27)23-14-4-2-3-5-14/h8-9,14H,2-7,10-12H2,1H3,(H,23,27)
• InChIKey: HQVIEWWYIQZJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopentyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopentyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.227807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2432952
• LogD (pH = 7.4): 2.8244395
• Log P: 2.8403106
• Molar Refractivity: 122.0022 cm^3
• Polarizability: 42.275494 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -4.55
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4