N,N-dimethyl-2-{[3-(piperidin-1-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 504220
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)CCN1CCCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)CCN1CCCCC1
• InChI: InChI=1S/C19H32N6O2/c1-22(2)19(27)24-10-6-11-25-17(15-24)13-16(21-25)14-20-18(26)7-12-23-8-4-3-5-9-23/h13H,3-12,14-15H2,1-2H3,(H,20,26)
• InChIKey: YAVZJJHLPHBPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[3-(piperidin-1-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[3-(piperidin-1-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(3-piperidin-1-ylpropanoyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8553996
• LogD (pH = 7.4): -2.4824939
• Log P: -0.5033962
• Molar Refractivity: 116.6847 cm^3
• Polarizability: 40.23831 Å^3
• Polar Surface Area: 73.71 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: 0.05
• LOG S: -3.3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 5