4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyridine

• ChemBase ID: 600362
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(c1)C)CN1CCCC1
• InChI: InChI=1S/C20H30N6/c1-3-26-19(15-24-10-4-5-11-24)22-23-20(26)17-7-12-25(13-8-17)18-6-9-21-16(2)14-18/h6,9,14,17H,3-5,7-8,10-13,15H2,1-2H3
• InChIKey: GAZTZBXLGQTZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7433715
• LogD (pH = 7.4): -0.12175128
• Log P: 1.3096774
• Molar Refractivity: 107.3851 cm^3
• Polarizability: 39.865395 Å^3
• Polar Surface Area: 50.08 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: 2.36
• LOG S: -2.79
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5