4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine

• ChemBase ID: 691399
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: n1(c(nnc1C1CCN(c2cc(nc(c2)C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H32N6/c1-4-27-20(15-25-9-5-6-10-25)23-24-21(27)18-7-11-26(12-8-18)19-13-16(2)22-17(3)14-19/h13-14,18H,4-12,15H2,1-3H3
• InChIKey: DUUCZXJCAMGORL-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}-2,6-dimethylpyridine
• IUPAC Traditional name: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine
• Synonyms: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,6-dimethylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.075575
• LogD (pH = 7.4): -0.35322264
• Log P: 1.4410475
• Molar Refractivity: 111.9766 cm^3
• Polarizability: 41.630844 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: 2.82
• LOG S: -3.29
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5