2-(1H-pyrazol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide

• ChemBase ID: 512275
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n12c(nnc1CCC2)CNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C13H18N6O/c1-2-10(19-8-4-6-15-19)13(20)14-9-12-17-16-11-5-3-7-18(11)12/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,14,20)
• InChIKey: RJMMDKDKRHGNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.562692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32090762
• LogD (pH = 7.4): -0.32043776
• Log P: -0.3204291
• Molar Refractivity: 86.1261 cm^3
• Polarizability: 27.76463 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.22
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5