3-(azepane-1-carbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 550847
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-23-17-10-9-15(20-14-7-8-14)13-16(17)18(21-23)19(24)22-11-5-3-4-6-12-22/h14-15,20H,2-13H2,1H3
• InChIKey: VXJCNDAMDLCQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-cyclopropyl-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79995596
• LogD (pH = 7.4): 0.36827502
• Log P: 2.3575838
• Molar Refractivity: 107.7793 cm^3
• Polarizability: 36.704243 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -4.03
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3