N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 428378
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1[nH]c2c(c1CNC(=O)C1Cc3c(OCC1)cccc3)CCC2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N3O2/c22-18(19-11-16-14-5-3-6-15(14)20-21-16)13-8-9-23-17-7-2-1-4-12(17)10-13/h1-2,4,7,13H,3,5-6,8-11H2,(H,19,22)(H,20,21)
• InChIKey: SWOBYBHKORFVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.265874
• LogD (pH = 7.4): 2.265985
• Log P: 2.2659864
• Molar Refractivity: 88.6821 cm^3
• Polarizability: 33.572395 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.47
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3