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

• ChemBase ID: 412797
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)nn(c1C)C)C1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-13-18(14(2)24(3)22-13)19(27)21-11-16-10-17-12-25(8-5-9-26(17)23-16)20(28)15-6-4-7-15/h10,15H,4-9,11-12H2,1-3H3,(H,21,27)
• InChIKey: WOEPDRGXPAVATC-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)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3,5-trimethylpyrazole-4-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24073036
• LogD (pH = 7.4): 0.24124393
• Log P: 0.24125071
• Molar Refractivity: 129.2595 cm^3
• Polarizability: 39.866432 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.52
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4