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

• ChemBase ID: 452426
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5O/c25-19(14-23-9-6-15-4-1-2-5-16(15)13-23)21-11-17-10-18-12-20-7-3-8-24(18)22-17/h1-2,4-5,10,20H,3,6-9,11-14H2,(H,21,25)
• InChIKey: FVQJQUPKGWGWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.798223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7632198
• LogD (pH = 7.4): -0.9064462
• Log P: 0.44983765
• Molar Refractivity: 109.7295 cm^3
• Polarizability: 37.78159 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.2
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4