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

• ChemBase ID: 467447
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)O)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)14-24-10-3-11-25-19(15-24)12-18(23-25)13-22-21(27)9-6-17-4-7-20(26)8-5-17/h4-5,7-8,12,16,26H,3,6,9-11,13-15H2,1-2H3,(H,22,27)
• InChIKey: VSLVHTJMFOTYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.544267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4670489
• LogD (pH = 7.4): 1.2833539
• Log P: 2.1667109
• Molar Refractivity: 118.721 cm^3
• Polarizability: 41.350956 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.56
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7