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

• ChemBase ID: 422620
• Molecular Formular: C23H37N5O2
• Molecular Mass: 415.57218
• Monoisotopic Mass: 415.29472545
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCCN1C(=O)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCCN1CCCC1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H37N5O2/c1-2-12-28-20-10-9-18(24-11-7-16-26-15-6-8-21(26)29)17-19(20)22(25-28)23(30)27-13-4-3-5-14-27/h18,24H,2-17H2,1H3
• InChIKey: VCMBLOHCMJJCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6881127
• LogD (pH = 7.4): -0.700879
• Log P: 1.5024747
• Molar Refractivity: 130.5421 cm^3
• Polarizability: 45.289234 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -4.0
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6