7-methoxy-3-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 424343
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1CCc2c(CC1)ccc(c2)OC
• InChI: InChI=1S/C17H23N3O3S/c1-3-8-19-13-17(12-18-19)24(21,22)20-9-6-14-4-5-16(23-2)11-15(14)7-10-20/h4-5,11-13H,3,6-10H2,1-2H3
• InChIKey: AVWISTGZLBTPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-(1-propylpyrazol-4-ylsulfonyl)-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2291682
• LogD (pH = 7.4): 2.2291706
• Log P: 2.2291708
• Molar Refractivity: 105.3257 cm^3
• Polarizability: 36.628307 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -4.44
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4