1-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 633829
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(24)17-7-14(12-26-17)10-22-5-4-6-23-16(11-22)8-15(20-23)9-19-18(25)21(2)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,25)
• InChIKey: CMSAMEZNOHAWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.409614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20127368
• LogD (pH = 7.4): 0.46517497
• Log P: 0.4858341
• Molar Refractivity: 114.0484 cm^3
• Polarizability: 38.797943 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: -2.92
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5