N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(dimethylamino)benzamide

• ChemBase ID: 834212
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1cc(N(C)C)ccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)N(C)C)C1CCC1
• InChI: InChI=1S/C22H29N5O2/c1-25(2)19-9-4-8-17(12-19)21(28)23-14-18-13-20-15-26(10-5-11-27(20)24-18)22(29)16-6-3-7-16/h4,8-9,12-13,16H,3,5-7,10-11,14-15H2,1-2H3,(H,23,28)
• InChIKey: FZNOWOZHTWQAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.553112 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.90131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5830088
• LogD (pH = 7.4): 1.5904078
• Log P: 1.590503
• Molar Refractivity: 125.0435 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.38