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

• ChemBase ID: 609252
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12c(nn(c1CCC(C2)N1CCC(n2cnnc2)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)n1cnnc1)C(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-2-7-24-16-4-3-14(10-15(16)17(21-24)18(25)26)22-8-5-13(6-9-22)23-11-19-20-12-23/h2,11-14H,1,3-10H2,(H,25,26)
• InChIKey: ZQWNRXBKQVBCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9785538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0628521
• LogD (pH = 7.4): -2.0746973
• Log P: -2.0624588
• Molar Refractivity: 111.507 cm^3
• Polarizability: 36.73285 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -2.27
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5