methyl 5-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 364675
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(nc(s1)N)CC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C15H19N5O3S/c1-3-10-12(24-15(16)17-10)13(21)19-5-4-6-20-9(8-19)7-11(18-20)14(22)23-2/h7H,3-6,8H2,1-2H3,(H2,16,17)
• InChIKey: ORHOCXMUZKKCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89780617
• LogD (pH = 7.4): 0.89977175
• Log P: 0.8997969
• Molar Refractivity: 101.2576 cm^3
• Polarizability: 33.309223 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.59
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 4