3-(1,4-diazepane-1-sulfonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 400772
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-21-13-14(12-20-21)11-19-17(23)15-4-2-5-16(10-15)26(24,25)22-8-3-6-18-7-9-22/h2,4-5,10,12-13,18H,3,6-9,11H2,1H3,(H,19,23)
• InChIKey: FPVHMFZIZJYSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-sulfonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-sulfonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6831915
• LogD (pH = 7.4): -0.94908816
• Log P: -0.22269037
• Molar Refractivity: 111.1212 cm^3
• Polarizability: 38.486202 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -2.4
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4