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

• ChemBase ID: 370092
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O/c1-2-26-17(14-25-10-4-9-21-25)22-23-18(26)15-6-11-24(12-7-15)19(27)16-5-3-8-20-13-16/h3-5,8-10,13,15H,2,6-7,11-12,14H2,1H3
• InChIKey: KRVXNWUKKJAFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16816719
• LogD (pH = 7.4): 0.17332844
• Log P: 0.17339468
• Molar Refractivity: 114.6691 cm^3
• Polarizability: 38.061687 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.19
• LOG S: -3.01
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5