N-[1-(3,4-dimethylphenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 853337
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(c1cc(c(cc1)C)C)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC(c1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)24-9-6-10-25-19(13-24)12-20(23-25)21(26)22-17(5)18-8-7-15(3)16(4)11-18/h7-8,11-12,14,17H,6,9-10,13H2,1-5H3,(H,22,26)
• InChIKey: QDIXWQDTFCXZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)ethyl]-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[1-(3,4-dimethylphenyl)ethyl]-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5207331
• LogD (pH = 7.4): 3.1744304
• Log P: 3.5523791
• Molar Refractivity: 118.1623 cm^3
• Polarizability: 40.388325 Å^3
• Polar Surface Area: 50.16 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: 3.41
• LOG S: -4.7
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4