ethyl 3-{[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate

• ChemBase ID: 439382
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC(=O)OCC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC(=O)OCC)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H32N4O3/c1-3-12-25-18-9-8-16(22-11-10-19(26)28-4-2)15-17(18)20(23-25)21(27)24-13-6-5-7-14-24/h3,16,22H,1,4-15H2,2H3
• InChIKey: YWQLFPCQTASICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC Traditional name: ethyl 3-{[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• Synonyms: ethyl N-[1-allyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0209824
• LogD (pH = 7.4): 0.41306815
• Log P: 2.0395906
• Molar Refractivity: 120.6829 cm^3
• Polarizability: 41.734695 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -4.95
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7