4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 363132
• Molecular Formular: C15H17F3N6OS
• Molecular Mass: 386.3952896
• Monoisotopic Mass: 386.11366485
• SMILES: c1(sc(NC(=O)N2CCN(c3cc(ncc3)C)CCC2)nn1)C(F)(F)F
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6OS/c1-10-9-11(3-4-19-10)23-5-2-6-24(8-7-23)14(25)20-13-22-21-12(26-13)15(16,17)18/h3-4,9H,2,5-8H2,1H3,(H,20,22,25)
• InChIKey: MMVNTILLWJPMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.201944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30340415
• LogD (pH = 7.4): 0.49766004
• Log P: 1.4952642
• Molar Refractivity: 93.4951 cm^3
• Polarizability: 32.88715 Å^3
• Polar Surface Area: 74.25 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: 1.59
• LOG S: -3.38
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2