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

• ChemBase ID: 823123
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c12n(nc(c1)CNC(=O)c1cc(N(C)C)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CN(c1cccc(c1)C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H28N6O2/c1-23(2)17-8-5-7-15(11-17)19(27)21-13-16-12-18-14-25(20(28)24(3)4)9-6-10-26(18)22-16/h5,7-8,11-12H,6,9-10,13-14H2,1-4H3,(H,21,27)
• InChIKey: MNMFJBXFGQHOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.901303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47245073
• LogD (pH = 7.4): 0.47984958
• Log P: 0.47994474
• Molar Refractivity: 121.5134 cm^3
• Polarizability: 40.745377 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.9
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4