5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 696235
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN1C(=O)CCC1)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-8-21-14-6-5-12(11-13(14)16(19-21)17(23)24)18-7-10-20-9-3-4-15(20)22/h12,18H,2-11H2,1H3,(H,23,24)
• InChIKey: XSKQTJKNVPPHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0453207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5209888
• LogD (pH = 7.4): -1.5240813
• Log P: -1.5202454
• Molar Refractivity: 101.9191 cm^3
• Polarizability: 34.503872 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -1.96
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7