1-(3-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 831316
• Molecular Formular: C24H37N5O2
• Molecular Mass: 427.58288
• Monoisotopic Mass: 427.29472545
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCN1C(=O)CCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCN1CCCC1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H37N5O2/c1-2-13-29-21-11-10-19(25-12-8-17-27-16-7-9-22(27)30)18-20(21)23(26-29)24(31)28-14-5-3-4-6-15-28/h2,19,25H,1,3-18H2
• InChIKey: BNXRNISNKULBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[1-allyl-3-(1-azepanylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Log P: 1.7989627
• Molar Refractivity: 135.0332 cm^3
• Polarizability: 46.96359 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3913735
• LogD (pH = 7.4): -0.402365

供应商提供(Chembridge)

• Log P: 1.36
• LOG S: -3.86
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1