N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

• ChemBase ID: 776668
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12n(nc(c1)CNC(=O)CCCn1nc(cc1C)C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-10-15(2)24(21-14)8-4-6-19(27)20-12-17-11-18-13-23(16(3)26)7-5-9-25(18)22-17/h10-11H,4-9,12-13H2,1-3H3,(H,20,27)
• InChIKey: YMSOXAMYDCDJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(3,5-dimethylpyrazol-1-yl)butanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64012986
• LogD (pH = 7.4): -0.6370789
• Log P: -0.63703984
• Molar Refractivity: 125.5421 cm^3
• Polarizability: 39.03309 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.86
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6