4-[1-(3-phenylpropyl)-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase ID: 748305
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC=C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C23H29N5O2/c1-2-12-26-14-10-20-19(16-26)22(23(30)27-15-11-24-21(29)17-27)25-28(20)13-6-9-18-7-4-3-5-8-18/h2-5,7-8H,1,6,9-17H2,(H,24,29)
• InChIKey: KQGVZMLDCLSGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-phenylpropyl)-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-[1-(3-phenylpropyl)-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• Synonyms: 4-{[5-allyl-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48191437
• LogD (pH = 7.4): 1.596983
• Log P: 1.6696782
• Molar Refractivity: 129.2672 cm^3
• Polarizability: 44.311977 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -2.72
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7