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

• ChemBase ID: 775341
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(O)ccc1)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C20H27N5O3/c1-14-16(6-4-7-18(14)26)20(28)24-9-5-10-25-15(13-24)12-17(22-25)19(27)21-8-11-23(2)3/h4,6-7,12,26H,5,8-11,13H2,1-3H3,(H,21,27)
• InChIKey: LMKKXZGVFDGKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.344651
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9650326
• LogD (pH = 7.4): -0.2214123
• Log P: 0.6190174
• Molar Refractivity: 119.864 cm^3
• Polarizability: 40.330963 Å^3
• Polar Surface Area: 90.7 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: 1.12
• LOG S: -2.39
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5