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

• ChemBase ID: 855313
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: n1[nH]c2c(c1CNC(=O)C1Oc3c(OC1)cccc3)CCC2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H17N3O3/c20-16(15-9-21-13-6-1-2-7-14(13)22-15)17-8-12-10-4-3-5-11(10)18-19-12/h1-2,6-7,15H,3-5,8-9H2,(H,17,20)(H,18,19)
• InChIKey: PTRKLCUIKONEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.414693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.474847
• LogD (pH = 7.4): 1.4749542
• Log P: 1.4749596
• Molar Refractivity: 80.2547 cm^3
• Polarizability: 30.597496 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -3.09
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3