7-methoxy-3-(1H-pyrazole-4-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 628231
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)S(=O)(=O)c1cn[nH]c1
• InChI: InChI=1S/C14H17N3O3S/c1-20-13-3-2-11-4-6-17(7-5-12(11)8-13)21(18,19)14-9-15-16-10-14/h2-3,8-10H,4-7H2,1H3,(H,15,16)
• InChIKey: BNWBQRFXCFPIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(1H-pyrazole-4-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-(1H-pyrazole-4-sulfonyl)-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-(1H-pyrazol-4-ylsulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.898041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2261432
• LogD (pH = 7.4): 1.2247971
• Log P: 1.2261642
• Molar Refractivity: 80.8371 cm^3
• Polarizability: 31.20259 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.35
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2