2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase ID: 692839
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)NC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H25N7O/c1-18-16(25)12-22-9-5-13(6-10-22)17-21-20-15(24(17)14-3-4-14)11-23-8-2-7-19-23/h2,7-8,13-14H,3-6,9-12H2,1H3,(H,18,25)
• InChIKey: YMSNVLTYYRTNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide
• Synonyms: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.340991
• LogD (pH = 7.4): -0.8804046
• Log P: -0.6865283
• Molar Refractivity: 107.1504 cm^3
• Polarizability: 35.833443 Å^3
• Polar Surface Area: 80.87 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: -0.31
• LOG S: -2.75
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6