1-(propan-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 718360
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCCn1ncnc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCCn1cncn1
• InChI: InChI=1S/C12H18N6O/c1-10(2)18-7-11(6-15-18)12(19)14-4-3-5-17-9-13-8-16-17/h6-10H,3-5H2,1-2H3,(H,14,19)
• InChIKey: XPQZWTHMNGPDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.14817737
• Log P: -0.14817376
• Molar Refractivity: 95.1358 cm^3
• Polarizability: 26.514248 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.417581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14843096

供应商提供(Chembridge)

• Log P: -0.45
• LOG S: -2.04
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1