5-[4-(methoxycarbonyl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 346261
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c12c(nn(c1CCC(C2)N1CCC(C(=O)OC)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C(=O)OC)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-3-8-21-15-5-4-13(11-14(15)16(19-21)17(22)23)20-9-6-12(7-10-20)18(24)25-2/h3,12-13H,1,4-11H2,2H3,(H,22,23)
• InChIKey: MLJPIABPXMCGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(methoxycarbonyl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(methoxycarbonyl)piperidin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-[4-(methoxycarbonyl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9218175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79758084
• LogD (pH = 7.4): -0.83861
• Log P: -0.798166
• Molar Refractivity: 105.0693 cm^3
• Polarizability: 35.738842 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -2.95
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6