N-cyclopropyl-3-[5-(5-methylthiophene-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 532205
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CCC2)cc(sc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1csc(c1)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-9-14(12-26-13)19(25)22-7-2-8-23-17(11-22)10-16(21-23)5-6-18(24)20-15-3-4-15/h9-10,12,15H,2-8,11H2,1H3,(H,20,24)
• InChIKey: DCQROMSWAWQFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.192745 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.202008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4967918
• LogD (pH = 7.4): 1.4968404
• Log P: 1.496841
• Molar Refractivity: 112.7967 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 0.16
• LOG S: -3.36