1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase ID: 461954
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(c3n(ccn3)CCOC)CC1)CCCC2
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H31N5O2/c1-28-15-14-26-13-10-22-21(26)16-8-11-25(12-9-16)20(27)7-6-19-17-4-2-3-5-18(17)23-24-19/h10,13,16H,2-9,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: KEWRJIPYRWEJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• Synonyms: 3-(3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8688089
• LogD (pH = 7.4): 1.5119157
• Log P: 1.5414176
• Molar Refractivity: 109.4914 cm^3
• Polarizability: 41.384834 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7