1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 699087
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12n(cnn2)cccc1NC(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H20N6O2/c24-17(20-13-5-3-9-23-12-19-21-16(13)23)18-11-14(15-6-4-10-25-15)22-7-1-2-8-22/h3-6,9-10,12,14H,1-2,7-8,11H2,(H2,18,20,24)
• InChIKey: XTOVKGZLTPGUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.085891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1183116
• LogD (pH = 7.4): -0.37912965
• Log P: 0.19586748
• Molar Refractivity: 96.8228 cm^3
• Polarizability: 34.920795 Å^3
• Polar Surface Area: 87.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.62
• Polar Surface Area: 87.7 Å^2
• Rotatable Bonds: 5