N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 820384
• Molecular Formular: C29H29N5O3S
• Molecular Mass: 527.63726
• Monoisotopic Mass: 527.19911081
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCCc1ccccc1
• InChI: InChI=1S/C29H29N5O3S/c1-37-25-10-5-9-24(19-25)34-26(31-32-29(34)38-18-16-21-7-3-2-4-8-21)20-30-28(36)22-12-14-23(15-13-22)33-17-6-11-27(33)35/h2-5,7-10,12-15,19H,6,11,16-18,20H2,1H3,(H,30,36)
• InChIKey: GTCSXGKGJDALFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0408316
• LogD (pH = 7.4): 4.040846
• Log P: 4.0408463
• Molar Refractivity: 161.1237 cm^3
• Polarizability: 57.42232 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.1
• LOG S: -8.16
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9