3-{4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase ID: 617380
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(cn(nc1)CCC(=O)O)CN1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-23-16-3-2-15-12-19(6-4-14(15)8-16)10-13-9-18-20(11-13)7-5-17(21)22/h2-3,8-9,11H,4-7,10,12H2,1H3,(H,21,22)
• InChIKey: GSDAIVNKTQCOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazol-1-yl}propanoic acid
• Synonyms: 3-{4-[(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7531397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0531887
• LogD (pH = 7.4): -1.1735468
• Log P: -1.0530659
• Molar Refractivity: 98.6735 cm^3
• Polarizability: 33.372868 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -4.57
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6