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

• ChemBase ID: 372016
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(CC2CC2)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)CC1CC1)O
• InChI: InChI=1S/C16H25N3O/c1-2-16(20)12-19-11-15(9-17-19)14-5-7-18(8-6-14)10-13-3-4-13/h5,9,11,13,16,20H,2-4,6-8,10,12H2,1H3
• InChIKey: YQAPKEZCCIJFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.301517
• LogD (pH = 7.4): 0.36106125
• Log P: 1.8078527
• Molar Refractivity: 93.5502 cm^3
• Polarizability: 31.516304 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -1.7
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6