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

• ChemBase ID: 743432
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NCC2CN(CC(C)C)CC2)ccc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cccc(c1)c1n[nH]cn1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)10-23-7-6-14(11-23)9-19-18(24)16-5-3-4-15(8-16)17-20-12-21-22-17/h3-5,8,12-14H,6-7,9-11H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: JVLKEKCKOCLLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-3-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-3-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-3-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.402274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2819752
• LogD (pH = 7.4): -0.17347741
• Log P: 1.4986
• Molar Refractivity: 107.6192 cm^3
• Polarizability: 36.731068 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.7
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6