3-(2H-1,3-benzodioxol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase ID: 385435
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N4O3/c23-18(5-3-13-2-4-16-17(8-13)25-12-24-16)20-10-14-9-15-11-19-6-1-7-22(15)21-14/h2,4,8-9,19H,1,3,5-7,10-12H2,(H,20,23)
• InChIKey: PHQDTVHKPGKTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.975218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1894495
• LogD (pH = 7.4): -0.5609555
• Log P: 0.6961195
• Molar Refractivity: 103.4681 cm^3
• Polarizability: 35.86416 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.19
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 5