methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 742252
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1Cc2n(nc(c2)C(=O)OC)CCC1)C
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H23N7O2/c1-13-7-15(14(2)25(13)23-11-19-20-12-23)9-22-5-4-6-24-16(10-22)8-17(21-24)18(26)27-3/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: RFHSRPMFUYPCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-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): -2.2323372
• LogD (pH = 7.4): -0.70172536
• Log P: -0.45933783
• Molar Refractivity: 118.0525 cm^3
• Polarizability: 37.872272 Å^3
• Polar Surface Area: 83.0 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: 1.29
• LOG S: -1.99
• Polar Surface Area: 83.0 Å^2
• Rotatable Bonds: 5