2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase ID: 534026
• Molecular Formular: C18H27ClN6O
• Molecular Mass: 378.89958
• Monoisotopic Mass: 378.19348719
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1cc(c(n1)C)Cl)C
• InChI: InChI=1S/C18H27ClN6O/c1-13(2)9-23-5-4-6-25-16(10-23)7-15(22-25)8-20-18(26)12-24-11-17(19)14(3)21-24/h7,11,13H,4-6,8-10,12H2,1-3H3,(H,20,26)
• InChIKey: BSEOTVRZDBWIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chloro-3-methylpyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• Synonyms: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6057807
• LogD (pH = 7.4): 0.14775378
• Log P: 1.2591784
• Molar Refractivity: 125.2158 cm^3
• Polarizability: 39.40612 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.38
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6