N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 316741
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N4O2/c23-18(17-7-6-13-4-1-2-5-16(13)24-17)20-11-14-10-15-12-19-8-3-9-22(15)21-14/h1-2,4-5,10,17,19H,3,6-9,11-12H2,(H,20,23)
• InChIKey: NFMWBTAUOJOJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• Synonyms: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)chromane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.021949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8782718
• LogD (pH = 7.4): -0.24977772
• Log P: 1.0072945
• Molar Refractivity: 101.9963 cm^3
• Polarizability: 35.17292 Å^3
• Polar Surface Area: 68.18 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: 0.31
• LOG S: -3.15
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3