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

• ChemBase ID: 327278
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H34N4O/c1-2-13-30-24-12-11-21(27-22-16-19-9-5-6-10-20(19)17-22)18-23(24)25(28-30)26(31)29-14-7-3-4-8-15-29/h2,5-6,9-10,21-22,27H,1,3-4,7-8,11-18H2
• InChIKey: YZURTSINTCOMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1711482
• LogD (pH = 7.4): 2.0081701
• Log P: 4.379251
• Molar Refractivity: 137.3296 cm^3
• Polarizability: 47.828033 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -5.97
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5