N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}propanamide

• ChemBase ID: 500245
• Molecular Formular: C17H19FN6OS
• Molecular Mass: 374.4357632
• Monoisotopic Mass: 374.13250848
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CCC(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C17H19FN6OS/c1-24(9-14-19-12-5-4-11(18)8-13(12)20-14)7-6-15(25)21-17-23-22-16(26-17)10-2-3-10/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20)(H,21,23,25)
• InChIKey: AFOGWASHCXEWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}propanamide
• IUPAC Traditional name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}propanamide
• Synonyms: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.34265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.032036614
• LogD (pH = 7.4): 1.5888116
• Log P: 1.9282241
• Molar Refractivity: 98.7603 cm^3
• Polarizability: 37.512016 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -3.9
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7