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

• ChemBase ID: 820160
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c12n(nc(c1)CNC(=O)C(n1cncc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-13(23-8-5-18-12-23)16(25)19-10-14-9-15-11-22(17(26)21(2)3)6-4-7-24(15)20-14/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3,(H,19,25)
• InChIKey: RYMBKFIBKWIINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2822485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6539509
• LogD (pH = 7.4): -1.1899759
• Log P: -1.1337285
• Molar Refractivity: 108.2586 cm^3
• Polarizability: 36.676453 Å^3
• Polar Surface Area: 88.29 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: -0.91
• LOG S: -2.35
• Polar Surface Area: 88.29 Å^2
• Rotatable Bonds: 4