N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 512453
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)CO)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O3/c26-14-15-5-7-16(8-6-15)20(27)22-12-18-11-19-13-24(9-2-10-25(19)23-18)21(28)17-3-1-4-17/h5-8,11,17,26H,1-4,9-10,12-14H2,(H,22,27)
• InChIKey: JAYYYLUACFHJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(hydroxymethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7150806
• LogD (pH = 7.4): 0.715109
• Log P: 0.7151094
• Molar Refractivity: 117.4308 cm^3
• Polarizability: 40.199276 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.41
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5