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

• ChemBase ID: 436879
• Molecular Formular: C24H31ClN4O
• Molecular Mass: 426.98214
• Monoisotopic Mass: 426.21863931
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(Cl)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)Cl)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31ClN4O/c1-2-12-29-22-11-10-20(26-17-18-8-7-9-19(25)15-18)16-21(22)23(27-29)24(30)28-13-5-3-4-6-14-28/h2,7-9,15,20,26H,1,3-6,10-14,16-17H2
• InChIKey: DFQYBRWSBXLYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4642999
• LogD (pH = 7.4): 2.7315834
• Log P: 4.594979
• Molar Refractivity: 134.3996 cm^3
• Polarizability: 46.882046 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -6.13
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6