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

• ChemBase ID: 756071
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)CCC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1csc(c1)CCC
• InChI: InChI=1S/C19H28N4OS/c1-3-6-18-10-15(14-25-18)19(24)20-12-16-11-17-13-22(7-4-2)8-5-9-23(17)21-16/h10-11,14H,3-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: DDVXRMXVRSXRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29385737
• LogD (pH = 7.4): 2.0314243
• Log P: 3.2259703
• Molar Refractivity: 114.9032 cm^3
• Polarizability: 39.116863 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.57
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7