4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 711373
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(ncn(n1)CCC)NC(=O)c1ccc(CN2C(CCC2)C)cc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)c1ccc(cc1)CN1CCCC1C
• InChI: InChI=1S/C18H25N5O/c1-3-10-23-13-19-18(21-23)20-17(24)16-8-6-15(7-9-16)12-22-11-4-5-14(22)2/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,20,21,24)
• InChIKey: JZIDRWJDKNSIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.943842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19965577
• LogD (pH = 7.4): 1.2234567
• Log P: 2.9970882
• Molar Refractivity: 109.3901 cm^3
• Polarizability: 36.153336 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.27
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6