3-(3-methoxyphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 552003
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H18N6O2/c1-25-12-5-2-4-11(8-12)13-9-14(20-19-13)17(24)18-10-16-22-21-15-6-3-7-23(15)16/h2,4-5,8-9H,3,6-7,10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: OKHKMBRVQVRZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.46
• LOG S: -2.58
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 94.1687 cm^3
• Polarizability: 35.45894 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.353584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43916294
• LogD (pH = 7.4): 0.43492046
• Log P: 0.43961337