2-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 332955
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: n1(c(=O)c2c([nH]1)cccc2)Cc1ncnn1CCCC
• Canonical SMILES: CCCCn1ncnc1Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H17N5O/c1-2-3-8-18-13(15-10-16-18)9-19-14(20)11-6-4-5-7-12(11)17-19/h4-7,10,17H,2-3,8-9H2,1H3
• InChIKey: DJKHVGPUNDJTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 2-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1H-indazol-3-one
• Synonyms: 2-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydro-3H-indazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.071057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6888885
• LogD (pH = 7.4): 2.6884847
• Log P: 2.6893985
• Molar Refractivity: 89.5464 cm^3
• Polarizability: 28.229542 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -2.68
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 5