N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 550659
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c1(nnn(c1)CC)NC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N7O/c1-3-23-12-15(19-20-23)18-16(24)22-8-4-7-21(9-10-22)14-5-6-17-13(2)11-14/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,24)
• InChIKey: UPEHIXUBIVNMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.876138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4130287
• LogD (pH = 7.4): -0.21821812
• Log P: 0.93694425
• Molar Refractivity: 105.5622 cm^3
• Polarizability: 34.15062 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -2.88
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3