4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase ID: 619785
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(NC(=O)c2ccc(CN3CCN(C(=O)C4CC4)CCC3)cc2)snnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCN(CC1)C(=O)C1CC1)Nc1cnns1
• InChI: InChI=1S/C19H23N5O2S/c25-18(21-17-12-20-22-27-17)15-4-2-14(3-5-15)13-23-8-1-9-24(11-10-23)19(26)16-6-7-16/h2-5,12,16H,1,6-11,13H2,(H,21,25)
• InChIKey: JADTUGROMNWPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• Synonyms: 4-{[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.002514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40268216
• LogD (pH = 7.4): 1.2684321
• Log P: 1.6750308
• Molar Refractivity: 106.178 cm^3
• Polarizability: 39.601166 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.57
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5