2-methylpropyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 513948
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c2nn3c(c2)CN(C(=O)OCC(C)C)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: CC(COC(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)13-27-20(26)24-9-6-10-25-15(12-24)11-17(22-25)19-21-16-7-4-5-8-18(16)23(19)3/h4-5,7-8,11,14H,6,9-10,12-13H2,1-3H3
• InChIKey: UKLWUGOWGQZTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: isobutyl 2-(1-methyl-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1518252
• LogD (pH = 7.4): 3.1618526
• Log P: 3.161982
• Molar Refractivity: 124.4538 cm^3
• Polarizability: 41.235798 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -5.21
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4