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

• ChemBase ID: 449202
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnc3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H20N6O3/c1-27-18(26)15-11-13-12-22(8-4-9-23(13)20-15)17(25)7-10-24-16-6-3-2-5-14(16)19-21-24/h2-3,5-6,11H,4,7-10,12H2,1H3
• InChIKey: LETATSRWLDYLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-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): 0.9304558
• LogD (pH = 7.4): 0.93046016
• Log P: 0.93046016
• Molar Refractivity: 119.6169 cm^3
• Polarizability: 37.999596 Å^3
• Polar Surface Area: 95.14 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: 0.71
• LOG S: -2.5
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5