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

• ChemBase ID: 498068
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(ncc(c1)CNCC1(CCNC1)O)Cc1ccccc1
• Canonical SMILES: OC1(CNCc2cnn(c2)Cc2ccccc2)CNCC1
• InChI: InChI=1S/C16H22N4O/c21-16(6-7-17-12-16)13-18-8-15-9-19-20(11-15)10-14-4-2-1-3-5-14/h1-5,9,11,17-18,21H,6-8,10,12-13H2
• InChIKey: SUBWHNWCHPBURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024545
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.534051
• LogD (pH = 7.4): -2.6987052
• Log P: 0.50139296
• Molar Refractivity: 94.2949 cm^3
• Polarizability: 32.48179 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.04
• LOG S: -0.25
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 6