N-[2-(dimethylamino)ethyl]-5-(3-hydroxypyridine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 492119
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncccc1O)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C18H24N6O3/c1-22(2)10-7-20-17(26)14-11-13-12-23(8-4-9-24(13)21-14)18(27)16-15(25)5-3-6-19-16/h3,5-6,11,25H,4,7-10,12H2,1-2H3,(H,20,26)
• InChIKey: JFLFTBCUEWZTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(3-hydroxypyridine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(3-hydroxypyridine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(3-hydroxypyridin-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.47569
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3579605
• LogD (pH = 7.4): -0.78344846
• Log P: -0.61936575
• Molar Refractivity: 112.2939 cm^3
• Polarizability: 37.711742 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -3.28
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 5