5-[(1-carbamoylcyclopentyl)amino]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 363091
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(c2c(n(n1)CC)CCC(NC1(C(=O)N)CCCC1)C2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1(CCCC1)C(=O)N)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-2-20-12-6-5-10(9-11(12)13(19-20)14(21)22)18-16(15(17)23)7-3-4-8-16/h10,18H,2-9H2,1H3,(H2,17,23)(H,21,22)
• InChIKey: BXRXZXBTXPIOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0454369
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2621319
• LogD (pH = 7.4): -1.2706442
• Log P: -1.2615405
• Molar Refractivity: 96.5693 cm^3
• Polarizability: 32.67209 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.13
• LOG S: -2.73
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 5