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

• ChemBase ID: 774698
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C19H28N6O2/c1-13-18(14(2)23(4)21-13)6-7-19(27)20-11-16-10-17-12-24(15(3)26)8-5-9-25(17)22-16/h10H,5-9,11-12H2,1-4H3,(H,20,27)
• InChIKey: GFVIAXYZWDDTRF-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)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56092876
• LogD (pH = 7.4): -0.5584123
• Log P: -0.5583801
• Molar Refractivity: 125.9117 cm^3
• Polarizability: 38.953373 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.83
• LOG S: -2.52
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5