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

• ChemBase ID: 461605
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H26N6O/c29-22(20-18-5-1-2-6-19(18)25-26-20)28-12-3-4-17(15-28)21-24-11-13-27(21)14-16-7-9-23-10-8-16/h7-11,13,17H,1-6,12,14-15H2,(H,25,26)
• InChIKey: UIGKBIAUPUMUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4226406
• LogD (pH = 7.4): 2.3066206
• Log P: 2.3383014
• Molar Refractivity: 112.149 cm^3
• Polarizability: 41.80757 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: 0.49
• LOG S: -1.17
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4