1-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 406331
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H23N3OS/c1-12(21)17-8-13(11-22-17)9-20(2)10-16-14-6-4-3-5-7-15(14)18-19-16/h8,11H,3-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: XNJVNNUULFCTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7474997
• LogD (pH = 7.4): 3.1477513
• Log P: 3.156217
• Molar Refractivity: 91.7859 cm^3
• Polarizability: 34.500343 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -3.27
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5