N-[2-(dimethylamino)ethyl]-3-[5-(2,2-dimethylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 353612
• Molecular Formular: C19H35N5O
• Molecular Mass: 349.5141
• Monoisotopic Mass: 349.28416077
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCCN(C2)CC(C)(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1nn2c(c1)CN(CCC2)CC(C)(C)C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,3)15-23-10-6-11-24-17(14-23)13-16(21-24)7-8-18(25)20-9-12-22(4)5/h13H,6-12,14-15H2,1-5H3,(H,20,25)
• InChIKey: RXUWVFFHNAMUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.707319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5939465
• LogD (pH = 7.4): -1.0932277
• Log P: 1.1648535
• Molar Refractivity: 114.6431 cm^3
• Polarizability: 40.048832 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.52
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8