1-ethyl-5-{[(1r,4r)-4-hydroxycyclohexyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 618567
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N[C@@H]1CC[C@H](CC1)O)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N[C@@H]1CC[C@H](CC1)O)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-2-19-14-8-5-11(9-13(14)15(18-19)16(21)22)17-10-3-6-12(20)7-4-10/h10-12,17,20H,2-9H2,1H3,(H,21,22)/t10-,11?,12-
• InChIKey: RSYMWHBBWYGEJC-XYWYRZBCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0435343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1035172
• LogD (pH = 7.4): -1.1029323
• Log P: -1.1025553
• Molar Refractivity: 94.8932 cm^3
• Polarizability: 32.060196 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.5
• LOG S: -1.87
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4