3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 716513
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H26N6O/c29-22(20-18-6-1-2-7-19(18)25-26-20)27-12-8-16(9-13-27)21-24-11-14-28(21)15-17-5-3-4-10-23-17/h3-5,10-11,14,16H,1-2,6-9,12-13,15H2,(H,25,26)
• InChIKey: POCWYAGUOCXZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• Synonyms: 3-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5097085
• LogD (pH = 7.4): 2.2349646
• Log P: 2.263866
• Molar Refractivity: 111.7808 cm^3
• Polarizability: 41.81014 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: 0.45
• LOG S: -1.13
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4