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

• ChemBase ID: 451633
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C19H22N6O3/c1-12-4-5-18(28-12)16-9-17(22-21-16)19(27)20-10-14-8-15-11-24(13(2)26)6-3-7-25(15)23-14/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,27)(H,21,22)
• InChIKey: VPYSTKKHHTXYNQ-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-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.689933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22514026
• LogD (pH = 7.4): -0.24601726
• Log P: -0.22483696
• Molar Refractivity: 114.4844 cm^3
• Polarizability: 39.368248 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -2.98
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 4