3-cyclopropaneamido-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 512643
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1c([nH]nc1)SCCNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H19N5O2S/c1-10-2-3-12(8-13(10)20-15(23)11-4-5-11)14(22)17-6-7-24-16-18-9-19-21-16/h2-3,8-9,11H,4-7H2,1H3,(H,17,22)(H,20,23)(H,18,19,21)
• InChIKey: QBFYMGCABOAJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 3-cyclopropaneamido-4-methyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0454342
• LogD (pH = 7.4): 1.7636789
• Log P: 2.050657
• Molar Refractivity: 96.7224 cm^3
• Polarizability: 35.074173 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.02
• LOG S: -2.59
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7