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

• ChemBase ID: 739840
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)Cn1nccc1C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C19H26N6O2/c1-14-7-8-20-25(14)13-19(27)23-9-2-10-24-17(12-23)11-16(22-24)5-6-18(26)21-15-3-4-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: AYIPWPDIVVBYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48201194
• LogD (pH = 7.4): -0.48164466
• Log P: -0.48163998
• Molar Refractivity: 123.5161 cm^3
• Polarizability: 38.39318 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: -0.52
• LOG S: -2.77
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6