3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase ID: 761176
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c12n(nc(c1)CNC(=O)CCc1n(cnn1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1nncn1C
• InChI: InChI=1S/C17H27N7O/c1-3-7-23-8-4-9-24-15(12-23)10-14(21-24)11-18-17(25)6-5-16-20-19-13-22(16)2/h10,13H,3-9,11-12H2,1-2H3,(H,18,25)
• InChIKey: ALOJDEAVXCHUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC Traditional name: 3-(4-methyl-1,2,4-triazol-3-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• Synonyms: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5866601
• LogD (pH = 7.4): -1.8489224
• Log P: -0.6543708
• Molar Refractivity: 109.7616 cm^3
• Polarizability: 36.623566 Å^3
• Polar Surface Area: 80.87 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: -0.8
• LOG S: -2.35
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7