1-(4-{1-[2-(azepan-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)butan-2-ol

• ChemBase ID: 836440
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(CC1)CCN1CCCCCC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)CCN1CCCCCC1)O
• InChI: InChI=1S/C20H34N4O/c1-2-20(25)17-24-16-19(15-21-24)18-7-11-23(12-8-18)14-13-22-9-5-3-4-6-10-22/h7,15-16,20,25H,2-6,8-14,17H2,1H3
• InChIKey: NQPPUQLKSFJKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[2-(azepan-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)butan-2-ol
• IUPAC Traditional name: 1-(4-{1-[2-(azepan-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)butan-2-ol
• Synonyms: 1-{4-[1-(2-azepan-1-ylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2435081
• LogD (pH = 7.4): -0.2137611
• Log P: 2.3408546
• Molar Refractivity: 116.3703 cm^3
• Polarizability: 40.416267 Å^3
• Polar Surface Area: 44.53 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: 2.02
• LOG S: -2.44
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7