N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 546116
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2C(c3onc(c3)C)CCC2)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H24N6O2/c1-3-26-13-19(22-24-26)21-20(27)16-7-4-6-15(11-16)12-25-9-5-8-17(25)18-10-14(2)23-28-18/h4,6-7,10-11,13,17H,3,5,8-9,12H2,1-2H3,(H,21,27)
• InChIKey: XMOWGHOHJQZJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(1-ethyl-1,2,3-triazol-4-yl)-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.643912
• LogD (pH = 7.4): 2.2707596
• Log P: 2.6107314
• Molar Refractivity: 120.1915 cm^3
• Polarizability: 39.833035 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -3.51
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6