2-(1-{[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 421499
• Molecular Formular: C21H25N7O2
• Molecular Mass: 407.4689
• Monoisotopic Mass: 407.20697308
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)Cn1ncc(c2c(cc3c(n2)CCC3)C(=O)N)c1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)Cn1ncc(c1)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C21H25N7O2/c1-4-15-12(2)26-27(3)21(15)25-18(29)11-28-10-14(9-23-28)19-16(20(22)30)8-13-6-5-7-17(13)24-19/h8-10H,4-7,11H2,1-3H3,(H2,22,30)(H,25,29)
• InChIKey: OZZHTZLNDHHCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(1-{[(4-ethyl-2,5-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(1-{2-[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.475681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4629493
• LogD (pH = 7.4): 1.467489
• Log P: 1.4675474
• Molar Refractivity: 135.8568 cm^3
• Polarizability: 43.095364 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -2.5
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 6