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

• ChemBase ID: 460342
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H16N6OS/c1-9-4-5-12(23-9)10-7-11(18-17-10)15(22)16-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,16,22)(H,17,18)
• InChIKey: LPBLBPRNNBFNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.986968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0197768
• LogD (pH = 7.4): 1.0094652
• Log P: 1.0202935
• Molar Refractivity: 89.6517 cm^3
• Polarizability: 33.39051 Å^3
• Polar Surface Area: 88.49 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: 1.76
• LOG S: -3.1
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4