2-(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}piperidin-1-yl)acetamide

• ChemBase ID: 398592
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c12n(nc(c1)C)CCCN(C(=O)C1CCN(CC(=O)N)CC1)C2
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C16H25N5O2/c1-12-9-14-10-20(5-2-6-21(14)18-12)16(23)13-3-7-19(8-4-13)11-15(17)22/h9,13H,2-8,10-11H2,1H3,(H2,17,22)
• InChIKey: ADPHWHUJLHOEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-(4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}piperidin-1-yl)acetamide
• Synonyms: 2-{4-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.02014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0646815
• LogD (pH = 7.4): -1.5573621
• Log P: -1.3331304
• Molar Refractivity: 98.7738 cm^3
• Polarizability: 33.507793 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.6
• LOG S: -2.33
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3