N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

• ChemBase ID: 331633
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: n12c(nnc1CCN(C(=O)CCc1c([nH]nc1C)C)CC2)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N7O2/c1-11-14(12(2)20-19-11)4-5-17(26)23-7-6-15-21-22-16(10-18-13(3)25)24(15)9-8-23/h4-10H2,1-3H3,(H,18,25)(H,19,20)
• InChIKey: STCHMBRNNUIBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• Synonyms: N-({7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6467316
• LogD (pH = 7.4): -1.6432935
• Log P: -1.643249
• Molar Refractivity: 98.9927 cm^3
• Polarizability: 36.359665 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -2.33
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5