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

• ChemBase ID: 766963
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H29N5O/c27-21(19-17-8-1-2-9-18(17)23-24-19)26-11-4-7-16(14-26)20-22-10-12-25(20)13-15-5-3-6-15/h10,12,15-16H,1-9,11,13-14H2,(H,23,24)
• InChIKey: OGXSYFMOWNBAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3900058
• LogD (pH = 7.4): 3.0278633
• Log P: 3.0566468
• Molar Refractivity: 106.2363 cm^3
• Polarizability: 39.75132 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.31
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4