3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 489108
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1occc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-2-11-26-20-10-9-17(23-16-18-8-7-14-28-18)15-19(20)21(24-26)22(27)25-12-5-3-4-6-13-25/h2,7-8,14,17,23H,1,3-6,9-13,15-16H2
• InChIKey: XUOWTDKPKHJXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-3-(1-azepanylcarbonyl)-N-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4502877
• LogD (pH = 7.4): 2.1781235
• Log P: 3.0511808
• Molar Refractivity: 121.9857 cm^3
• Polarizability: 41.88708 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -4.45
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6