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

• ChemBase ID: 615507
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(ccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N4O2/c1-3-9-27-21-8-7-19(24-16-18-6-4-5-17(2)14-18)15-20(21)22(25-27)23(28)26-10-12-29-13-11-26/h3-6,14,19,24H,1,7-13,15-16H2,2H3
• InChIKey: JKGFFEBYNFUKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(3-methylbenzyl)-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): -0.17764117
• LogD (pH = 7.4): 0.93976325
• Log P: 2.9909205
• Molar Refractivity: 126.9675 cm^3
• Polarizability: 43.794025 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -4.61
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6