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

• ChemBase ID: 793044
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c12n(cnn2)cccc1NC(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C16H24N6O2/c1-24-9-3-6-21-8-5-13(11-21)10-17-16(23)19-14-4-2-7-22-12-18-20-15(14)22/h2,4,7,12-13H,3,5-6,8-11H2,1H3,(H2,17,19,23)
• InChIKey: QVXDXBYQWRAHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.101005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.346227
• LogD (pH = 7.4): -3.018731
• Log P: -1.1164116
• Molar Refractivity: 96.0672 cm^3
• Polarizability: 34.677643 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -3.13
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 7