3-methyl-1-propyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase ID: 658005
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2c[nH]nc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C
• InChI: InChI=1S/C17H21N7O/c1-3-5-24-9-13(11(2)22-24)17(25)23-6-4-14-15(10-23)21-16(20-14)12-7-18-19-8-12/h7-9H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: WSVLZZYPIOEVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-methyl-1-propyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazole
• Synonyms: 5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34763885
• LogD (pH = 7.4): 0.45575854
• Log P: 0.4574162
• Molar Refractivity: 116.829 cm^3
• Polarizability: 35.481056 Å^3
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.02
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 4