3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 550213
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(nccc2)O)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1O)Cn1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-23-15(12-25-9-3-8-20-25)21-22-16(23)13-5-10-24(11-6-13)18(27)14-4-2-7-19-17(14)26/h2-4,7-9,13H,5-6,10-12H2,1H3,(H,19,26)
• InChIKey: CSFCECQCDPKYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• Synonyms: 3-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018016
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7571573
• LogD (pH = 7.4): 0.75644433
• Log P: 0.75747895
• Molar Refractivity: 112.2149 cm^3
• Polarizability: 36.871635 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.35
• LOG S: -2.04
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4