3-{5-[(2,4-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 417539
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-4-5-18(17(2)12-16)14-24-9-3-10-25-20(15-24)13-19(23-25)6-7-21(27)22-8-11-26/h4-5,12-13,26H,3,6-11,14-15H2,1-2H3,(H,22,27)
• InChIKey: DDRCGCOZLKGCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2,4-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-{5-[(2,4-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-[5-(2,4-dimethylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.53
• Polar Surface Area: 70.39 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.221431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4448193
• LogD (pH = 7.4): 1.2082257
• Log P: 1.5851188
• Molar Refractivity: 119.469 cm^3
• Polarizability: 41.21196 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7