2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase ID: 816838
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2nn3c(c2)CN(CCC3)CCC)CC1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H28N4O3S/c1-2-5-20-6-3-7-21-16(12-20)10-15(19-21)11-18-17(22)9-14-4-8-25(23,24)13-14/h10,14H,2-9,11-13H2,1H3,(H,18,22)
• InChIKey: NGNLQJJZOVHIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7539103
• LogD (pH = 7.4): -2.016344
• Log P: -0.82179457
• Molar Refractivity: 108.9479 cm^3
• Polarizability: 38.323536 Å^3
• Polar Surface Area: 84.3 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: -1.25
• LOG S: -2.13
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6