4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase ID: 575317
• Molecular Formular: C18H23N7OS
• Molecular Mass: 385.48652
• Monoisotopic Mass: 385.16847939
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2sc(nc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnc(s1)C)Cn1cccn1
• InChI: InChI=1S/C18H23N7OS/c1-3-25-16(12-24-8-4-7-20-24)21-22-17(25)14-5-9-23(10-6-14)18(26)15-11-19-13(2)27-15/h4,7-8,11,14H,3,5-6,9-10,12H2,1-2H3
• InChIKey: OWZQPZYHSYDVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30496016
• LogD (pH = 7.4): 0.30535895
• Log P: 0.30536404
• Molar Refractivity: 116.2592 cm^3
• Polarizability: 38.56512 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: -0.14
• LOG S: -3.2
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5