3-({cyclohexyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 499170
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: c1(cn(nc1)C)CN(CC1(CCNC1)O)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C1CCCCC1)CC1(O)CNCC1
• InChI: InChI=1S/C16H28N4O/c1-19-10-14(9-18-19)11-20(15-5-3-2-4-6-15)13-16(21)7-8-17-12-16/h9-10,15,17,21H,2-8,11-13H2,1H3
• InChIKey: FOUMXYLKWRTPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({cyclohexyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({cyclohexyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-({cyclohexyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.596792
• LogD (pH = 7.4): -2.5740187
• Log P: 0.95923835
• Molar Refractivity: 95.9912 cm^3
• Polarizability: 33.206436 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -1.07
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5