2-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 686466
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccccc1C(=O)N
• InChI: InChI=1S/C15H15N7O2/c1-21-17-7-13(20-21)19-14(23)9-22-8-10(6-18-22)11-4-2-3-5-12(11)15(16)24/h2-8H,9H2,1H3,(H2,16,24)(H,19,20,23)
• InChIKey: AWJLUMUPQGAVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 2-(1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• Synonyms: 2-(1-{2-[(2-methyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8276825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15782793
• LogD (pH = 7.4): 0.15771957
• Log P: 0.1578742
• Molar Refractivity: 111.6834 cm^3
• Polarizability: 33.10554 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.44
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 5