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

• ChemBase ID: 862259
• Molecular Formular: C23H29ClN4O2
• Molecular Mass: 428.95496
• Monoisotopic Mass: 428.19790387
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1c(Cl)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccc1Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29ClN4O2/c1-2-11-28-21-8-7-18(25-10-9-17-5-3-4-6-20(17)24)16-19(21)22(26-28)23(29)27-12-14-30-15-13-27/h2-6,18,25H,1,7-16H2
• InChIKey: MQBYZKWUZHSEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)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-(2-chlorophenyl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[2-(2-chlorophenyl)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): 0.17173377
• LogD (pH = 7.4): 1.0984901
• Log P: 3.370205
• Molar Refractivity: 131.4861 cm^3
• Polarizability: 45.669716 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: 2.24
• LOG S: -4.91
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7