2-[5-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 410712
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: c1(c2[nH]nc(c2C)CC)nc(nn1C1CCN(CC1)C)c1ncccc1
• Canonical SMILES: CCc1n[nH]c(c1C)c1nc(nn1C1CCN(CC1)C)c1ccccn1
• InChI: InChI=1S/C19H25N7/c1-4-15-13(2)17(23-22-15)19-21-18(16-7-5-6-10-20-16)24-26(19)14-8-11-25(3)12-9-14/h5-7,10,14H,4,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: ONHAOVVJVVHSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 2-[5-(5-ethyl-4-methyl-2H-pyrazol-3-yl)-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2-[5-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55941033
• LogD (pH = 7.4): 1.0195125
• Log P: 2.7996197
• Molar Refractivity: 135.3949 cm^3
• Polarizability: 39.858097 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -3.22
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4