N-[2-(dimethylamino)ethyl]-5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 578778
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1ON=C(C1)C)C
• InChI: InChI=1S/C17H26N6O3/c1-12-9-15(26-20-12)17(25)22-6-4-7-23-13(11-22)10-14(19-23)16(24)18-5-8-21(2)3/h10,15H,4-9,11H2,1-3H3,(H,18,24)
• InChIKey: LGZXJSOWALFMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02543
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6889517
• LogD (pH = 7.4): -1.937216
• Log P: -0.7980085
• Molar Refractivity: 107.9967 cm^3
• Polarizability: 36.68725 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -3.27
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 5