1-(prop-2-en-1-yl)-5-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 573069
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1n2c(nn1)CCC2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1nnc2n1CCC2)C(=O)O
• InChI: InChI=1S/C17H22N6O2/c1-2-7-23-13-6-5-11(9-12(13)16(21-23)17(24)25)18-10-15-20-19-14-4-3-8-22(14)15/h2,11,18H,1,3-10H2,(H,24,25)
• InChIKey: CKPVMDUAFKMMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-5-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(prop-2-en-1-yl)-5-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.07877
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8485689
• LogD (pH = 7.4): -1.9547513
• Log P: -1.8504443
• Molar Refractivity: 105.9669 cm^3
• Polarizability: 34.822525 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -2.96
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6