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

• ChemBase ID: 383979
• Molecular Formular: C17H23N7S
• Molecular Mass: 357.47642
• Monoisotopic Mass: 357.17356477
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(sc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H23N7S/c1-13-19-15(12-25-13)10-23-8-4-14(5-9-23)17-21-20-16(22(17)2)11-24-7-3-6-18-24/h3,6-7,12,14H,4-5,8-11H2,1-2H3
• InChIKey: ALVYBOLMEJENQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1534355
• LogD (pH = 7.4): 0.33175796
• Log P: 0.5409929
• Molar Refractivity: 110.8752 cm^3
• Polarizability: 37.110344 Å^3
• Polar Surface Area: 64.66 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: 0.64
• LOG S: -1.34
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5