3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole

• ChemBase ID: 558001
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O2/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/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3,(H,21,22)
• InChIKey: YGRLUCNJQDSOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC Traditional name: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indazole
• Synonyms: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92844427
• LogD (pH = 7.4): 1.5585607
• Log P: 1.5870553
• Molar Refractivity: 99.5508 cm^3
• Polarizability: 38.506245 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: 0.04
• LOG S: -3.12
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5