N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 546747
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H34N4O2/c1-2-12-27-21-9-8-19(24-11-10-18-6-4-3-5-7-18)17-20(21)22(25-27)23(28)26-13-15-29-16-14-26/h2,6,19,24H,1,3-5,7-17H2
• InChIKey: SZZXNHNLNIWUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[2-(1-cyclohexen-1-yl)ethyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37971944
• LogD (pH = 7.4): 0.457708
• Log P: 2.8283446
• Molar Refractivity: 128.5867 cm^3
• Polarizability: 44.35936 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -4.74
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7