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

• ChemBase ID: 777142
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: c12n(nc(c1)CNC1CCN(CC1)CC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN1CCC(CC1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H32N6O/c1-4-22-10-6-15(7-11-22)19-13-16-12-17-14-23(18(25)21(2)3)8-5-9-24(17)20-16/h12,15,19H,4-11,13-14H2,1-3H3
• InChIKey: WFUCCFKGRNCCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.931051
• LogD (pH = 7.4): -2.6534307
• Log P: -0.48492572
• Molar Refractivity: 111.9448 cm^3
• Polarizability: 38.694424 Å^3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.2
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 4