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

• ChemBase ID: 476224
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1csc(c1)C)C1CCC1
• InChI: InChI=1S/C19H24N4O2S/c1-13-8-15(12-26-13)18(24)20-10-16-9-17-11-22(6-3-7-23(17)21-16)19(25)14-4-2-5-14/h8-9,12,14H,2-7,10-11H2,1H3,(H,20,24)
• InChIKey: JNJGWXUCINYJTF-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)-5-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylthiophene-3-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9087332
• LogD (pH = 7.4): 1.9087615
• Log P: 1.9087619
• Molar Refractivity: 112.777 cm^3
• Polarizability: 38.19128 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -3.23
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4