3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole

• ChemBase ID: 794633
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H22N6O/c29-22(20-18-7-1-2-8-19(18)25-26-20)28-11-4-6-17(15-28)21-24-10-12-27(21)14-16-5-3-9-23-13-16/h1-3,5,7-10,12-13,17H,4,6,11,14-15H2,(H,25,26)
• InChIKey: KKKIJANILVVXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC Traditional name: 3-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole
• Synonyms: 3-({3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3260032
• LogD (pH = 7.4): 2.1109276
• Log P: 2.1408315
• Molar Refractivity: 110.963 cm^3
• Polarizability: 42.82867 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -2.29
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4