3-(azepane-1-carbonyl)-1-ethyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 595770
• Molecular Formular: C22H32N4OS
• Molecular Mass: 400.58068
• Monoisotopic Mass: 400.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4OS/c1-2-26-20-10-9-17(23-12-11-18-8-7-15-28-18)16-19(20)21(24-26)22(27)25-13-5-3-4-6-14-25/h7-8,15,17,23H,2-6,9-14,16H2,1H3
• InChIKey: SXMDXIDUILJZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-ethyl-N-[2-(2-thienyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6147556
• LogD (pH = 7.4): 1.4993048
• Log P: 3.8180351
• Molar Refractivity: 126.936 cm^3
• Polarizability: 43.75798 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: 2.98
• LOG S: -5.53
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5