5-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 714836
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H27N5O2/c1-23-9-5-10-25-17(14-23)12-19(22-25)20(26)24(15-18-7-4-11-27-18)13-16-6-2-3-8-21-16/h2-3,6,8,12,18H,4-5,7,9-11,13-15H2,1H3
• InChIKey: DDXWEAZWGAUSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.70482856
• LogD (pH = 7.4): 0.69002306
• Log P: 0.8416429
• Molar Refractivity: 114.966 cm^3
• Polarizability: 39.616188 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.47
• LOG S: -0.99
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5