methyl 5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 363672
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c1(nn2c(c1)CN(C(=O)CC1CN(C(C)C)CCO1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-13(2)20-7-8-26-15(12-20)10-17(23)21-5-4-6-22-14(11-21)9-16(19-22)18(24)25-3/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: BBVZRCUMCJMNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(4-isopropylmorpholin-2-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(4-isopropylmorpholin-2-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6471568
• LogD (pH = 7.4): -0.02440185
• Log P: 0.310321
• Molar Refractivity: 108.243 cm^3
• Polarizability: 37.533176 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.44
• LOG S: -2.23
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5