5-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 623719
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1n[nH]c2c1CCCCC2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1n[nH]c2c1CCCCC2)C(=O)O
• InChI: InChI=1S/C19H27N5O2/c1-2-24-17-9-8-12(10-14(17)18(23-24)19(25)26)20-11-16-13-6-4-3-5-7-15(13)21-22-16/h12,20H,2-11H2,1H3,(H,21,22)(H,25,26)
• InChIKey: ITDUTNAYUKSPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0534961
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.25509414
• LogD (pH = 7.4): 0.23099433
• Log P: 0.2552509
• Molar Refractivity: 112.102 cm^3
• Polarizability: 37.671494 Å^3
• Polar Surface Area: 95.83 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: 2.47
• LOG S: -3.92
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5