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

• ChemBase ID: 613832
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H17N7O/c1-21-6-2-4-12(21)10-8-11(18-17-10)15(23)16-9-14-20-19-13-5-3-7-22(13)14/h2,4,6,8H,3,5,7,9H2,1H3,(H,16,23)(H,17,18)
• InChIKey: IXCDWGIJDMGOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.369824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17959608
• LogD (pH = 7.4): -0.18367577
• Log P: -0.17915407
• Molar Refractivity: 87.2385 cm^3
• Polarizability: 32.408764 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.08
• LOG S: -1.86
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 4