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

• ChemBase ID: 715607
• Molecular Formular: C23H37N5O2
• Molecular Mass: 415.57218
• Monoisotopic Mass: 415.29472545
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H37N5O2/c1-2-10-28-21-8-7-19(24-9-13-26-14-16-30-17-15-26)18-20(21)22(25-28)23(29)27-11-5-3-4-6-12-27/h2,19,24H,1,3-18H2
• InChIKey: YYTMKAHJQNHMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1110625
• LogD (pH = 7.4): 0.13920526
• Log P: 2.0666053
• Molar Refractivity: 132.0758 cm^3
• Polarizability: 46.12911 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -2.8
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7