5-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 762120
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(OCCC2)cc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)CCCO2)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-23-17-7-6-15(11-16(17)19(22-23)20(24)25)21-12-13-5-8-18-14(10-13)4-3-9-26-18/h5,8,10,15,21H,2-4,6-7,9,11-12H2,1H3,(H,24,25)
• InChIKey: JWQGFNDMQHERTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.045622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53518957
• LogD (pH = 7.4): 0.5347782
• Log P: 0.53600806
• Molar Refractivity: 111.1959 cm^3
• Polarizability: 37.92127 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -4.14
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5