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

• ChemBase ID: 532504
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-3-7-18(25-14)13-22-9-2-10-23-17(12-22)11-16(21-23)6-8-19(24)20-15-4-5-15/h3,7,11,15H,2,4-6,8-10,12-13H2,1H3,(H,20,24)
• InChIKey: UWOSWLOMHZTCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.087461226
• LogD (pH = 7.4): 1.6607507
• Log P: 2.2726848
• Molar Refractivity: 112.2517 cm^3
• Polarizability: 38.596287 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6