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

• ChemBase ID: 610365
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(CCCC1CCCO1)C)C
• InChI: InChI=1S/C19H32N4O2/c1-15(2)22-10-6-11-23-16(14-22)13-18(20-23)19(24)21(3)9-4-7-17-8-5-12-25-17/h13,15,17H,4-12,14H2,1-3H3
• InChIKey: RRIFGSMTHSFNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4269115
• LogD (pH = 7.4): 1.2265267
• Log P: 1.6040757
• Molar Refractivity: 111.7099 cm^3
• Polarizability: 38.284664 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.39
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6