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

• ChemBase ID: 679435
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N4O2/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/h2-7,19,24H,1,8-17H2
• InChIKey: VVRPGEIMYGYBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44359118
• LogD (pH = 7.4): 0.37576824
• Log P: 2.7661602
• Molar Refractivity: 126.6813 cm^3
• Polarizability: 43.797047 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: 1.53
• LOG S: -4.46
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7