3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 420430
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CCc1nc([nH]n1)N
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H20N8O/c18-17-22-14(23-24-17)7-8-16(26)21-12-4-3-5-13-11(12)10-20-25(13)15-6-1-2-9-19-15/h1-2,6,9-10,12H,3-5,7-8H2,(H,21,26)(H3,18,22,23,24)
• InChIKey: UUDWSSIPAOOOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454675
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0389808
• LogD (pH = 7.4): 1.0350626
• Log P: 1.0711005
• Molar Refractivity: 98.674 cm^3
• Polarizability: 35.823948 Å^3
• Polar Surface Area: 127.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.07
• LOG S: -2.68
• Polar Surface Area: 127.4 Å^2
• Rotatable Bonds: 5