3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)propane-1,2-diol

• ChemBase ID: 662672
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1n[nH]c2c1CCCCC2)C)O
• InChI: InChI=1S/C13H23N3O2/c1-16(7-10(18)9-17)8-13-11-5-3-2-4-6-12(11)14-15-13/h10,17-18H,2-9H2,1H3,(H,14,15)
• InChIKey: NENYMKIRUSRJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)propane-1,2-diol
• Synonyms: 3-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.981455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.80180496
• LogD (pH = 7.4): 0.5139857
• Log P: 0.64077806
• Molar Refractivity: 72.1354 cm^3
• Polarizability: 27.436678 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.31
• LOG S: -1.16
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 5