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

• ChemBase ID: 491523
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC2CC2)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)CC1CC1)C(=O)O
• InChI: InChI=1S/C19H28N4O2/c1-2-7-23-17-6-5-15(12-16(17)18(20-23)19(24)25)22-10-8-21(9-11-22)13-14-3-4-14/h2,14-15H,1,3-13H2,(H,24,25)
• InChIKey: RLNLHKJLMKIRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5314472
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39138916
• LogD (pH = 7.4): -0.40276647
• Log P: -0.3899194
• Molar Refractivity: 109.9104 cm^3
• Polarizability: 37.569424 Å^3
• Polar Surface Area: 61.6 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: 1.11
• LOG S: -2.66
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6