ethyl 3-{[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]formamido}butanoate

• ChemBase ID: 764137
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC(NC(=O)c1nn2c(c1)CN(CCC2)C(C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-24-16(22)9-13(4)18-17(23)15-10-14-11-20(12(2)3)7-6-8-21(14)19-15/h10,12-13H,5-9,11H2,1-4H3,(H,18,23)
• InChIKey: XRRFFFHBDNSDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]formamido}butanoate
• IUPAC Traditional name: ethyl 3-({5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)butanoate
• Synonyms: ethyl 3-{[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]amino}butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0129737
• LogD (pH = 7.4): 0.64075863
• Log P: 1.0187613
• Molar Refractivity: 103.769 cm^3
• Polarizability: 35.42933 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.0
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7