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

• ChemBase ID: 476818
• Molecular Formular: C23H39N5O2
• Molecular Mass: 417.58806
• Monoisotopic Mass: 417.31037551
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H39N5O2/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/h19,24H,2-18H2,1H3
• InChIKey: GJXMFCXIOCEGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.963429
• LogD (pH = 7.4): 0.28522637
• Log P: 2.2146857
• Molar Refractivity: 132.1857 cm^3
• Polarizability: 46.292473 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: 1.94
• LOG S: -2.98
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5