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

• ChemBase ID: 464027
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H27N5O2/c1-26-12-11-23-10-8-20-18(23)14-5-4-9-24(13-14)19(25)17-15-6-2-3-7-16(15)21-22-17/h8,10,14H,2-7,9,11-13H2,1H3,(H,21,22)
• InChIKey: ALKIAXHCYOSDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• Synonyms: 3-({3-[1-(2-methoxyethyl)-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): 1.125919
• LogD (pH = 7.4): 1.7567044
• Log P: 1.7845253
• Molar Refractivity: 100.7368 cm^3
• Polarizability: 37.51091 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5