N-methyl-3-(2-oxopyrrolidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase ID: 705119
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(N2C(=O)CCC2)ccc1)C
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-13(2)23-12-19-20-16(23)11-21(3)18(25)14-6-4-7-15(10-14)22-9-5-8-17(22)24/h4,6-7,10,12-13H,5,8-9,11H2,1-3H3
• InChIKey: FBJXPYSHLGSZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-oxopyrrolidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31568223
• LogD (pH = 7.4): 0.31579316
• Log P: 0.3157946
• Molar Refractivity: 96.9787 cm^3
• Polarizability: 35.67059 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.1
• LOG S: -2.91
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5