N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 607087
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O3/c21-17(16-13-10-22-8-7-14(13)19-20-16)18-9-12-6-5-11-3-1-2-4-15(11)23-12/h1-4,12H,5-10H2,(H,18,21)(H,19,20)/t12-/m1/s1
• InChIKey: OBJLEPZACDAZJP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.670766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5325474
• LogD (pH = 7.4): 1.5107248
• Log P: 1.5328352
• Molar Refractivity: 86.3461 cm^3
• Polarizability: 32.24366 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: 0.69
• LOG S: -2.08
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3