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

• ChemBase ID: 631011
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H32N4O/c1-2-14-28-22-13-12-20(25-18-19-10-6-5-7-11-19)17-21(22)23(26-28)24(29)27-15-8-3-4-9-16-27/h2,5-7,10-11,20,25H,1,3-4,8-9,12-18H2
• InChIKey: SGCDKPMLJHAKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.82681084
• LogD (pH = 7.4): 1.9655792
• Log P: 3.9909344
• Molar Refractivity: 129.5948 cm^3
• Polarizability: 45.028988 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.2
• LOG S: -5.38
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1