3,3-dimethyl-1-{[5-(thiophen-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

• ChemBase ID: 412445
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cscc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cscc1
• InChI: InChI=1S/C16H23N5OS/c1-19(2)16(22)17-9-14-8-15-11-20(5-3-6-21(15)18-14)10-13-4-7-23-12-13/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H,17,22)
• InChIKey: XHOHOZXGPWQQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{[5-(thiophen-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{[5-(thiophen-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• Synonyms: N,N-dimethyl-N'-{[5-(3-thienylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8269415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.102354
• LogD (pH = 7.4): 0.4930853
• Log P: 0.79574716
• Molar Refractivity: 103.8615 cm^3
• Polarizability: 35.026424 Å^3
• Polar Surface Area: 53.4 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: 0.25
• LOG S: -3.15
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4