2-{1-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase ID: 789972
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ncccc3)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-12-14(10-19-20-12)17(25)23-8-5-13(6-9-23)24-11-16(21-22-24)15-4-2-3-7-18-15/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: GNERXJZIWHXRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC Traditional name: 2-{1-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• Synonyms: 2-(1-{1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.73377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7647041
• LogD (pH = 7.4): 0.7648901
• Log P: 0.76491266
• Molar Refractivity: 104.2254 cm^3
• Polarizability: 35.810623 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -2.92
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3