ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 790804
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)OCC)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CCOC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCCN(C)C
• InChI: InChI=1S/C15H25N5O3/c1-4-23-15(22)19-7-5-8-20-12(11-19)10-13(17-20)14(21)16-6-9-18(2)3/h10H,4-9,11H2,1-3H3,(H,16,21)
• InChIKey: MLGYUKNFFXHCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: ethyl 2-({[2-(dimethylamino)ethyl]amino}carbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0550077
• LogD (pH = 7.4): -1.3064239
• Log P: -0.1672568
• Molar Refractivity: 98.5436 cm^3
• Polarizability: 32.99325 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.19
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6