5-chloro-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine

• ChemBase ID: 686556
• Molecular Formular: C18H22ClN7
• Molecular Mass: 371.86718
• Monoisotopic Mass: 371.16252142
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2)Cl)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H22ClN7/c1-13-20-7-10-26(13)12-17-22-23-18(24(17)2)14-5-8-25(9-6-14)16-4-3-15(19)11-21-16/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3
• InChIKey: IJYQAEQZJSNPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine
• IUPAC Traditional name: 5-chloro-2-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine
• Synonyms: 5-chloro-2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5856235
• LogD (pH = 7.4): 1.4027911
• Log P: 1.6255511
• Molar Refractivity: 103.9844 cm^3
• Polarizability: 38.096867 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.22
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4