4-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase ID: 468643
• Molecular Formular: C16H19ClN6
• Molecular Mass: 330.81526
• Monoisotopic Mass: 330.13597232
• SMILES: n1n(c(nc1C(C)C)CCn1ncc(c1)Cl)c1cc(ncc1)C
• Canonical SMILES: Clc1cnn(c1)CCc1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C16H19ClN6/c1-11(2)16-20-15(5-7-22-10-13(17)9-19-22)23(21-16)14-4-6-18-12(3)8-14/h4,6,8-11H,5,7H2,1-3H3
• InChIKey: DBXSOVBBGVZTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC Traditional name: 4-{5-[2-(4-chloropyrazol-1-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}-2-methylpyridine
• Synonyms: 4-{5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4863952
• LogD (pH = 7.4): 2.2405329
• Log P: 2.9792464
• Molar Refractivity: 102.2014 cm^3
• Polarizability: 34.662407 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.07
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5