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

• ChemBase ID: 613176
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c25-20(7-6-16-12-17-13-21-9-3-10-24(17)23-16)22-14-19-18-5-2-1-4-15(18)8-11-26-19/h1-2,4-5,12,19,21H,3,6-11,13-14H2,(H,22,25)
• InChIKey: NFIRMJNCDGXVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9778259
• LogD (pH = 7.4): -0.35639992
• Log P: 0.9180102
• Molar Refractivity: 111.8229 cm^3
• Polarizability: 38.788357 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -2.16
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5