4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase ID: 837130
• Molecular Formular: C18H29N7
• Molecular Mass: 343.46976
• Monoisotopic Mass: 343.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)CN1CCCC1
• InChI: InChI=1S/C18H29N7/c1-2-25-17(14-23-9-3-4-10-23)21-22-18(25)15-5-11-24(12-6-15)13-16-19-7-8-20-16/h7-8,15H,2-6,9-14H2,1H3,(H,19,20)
• InChIKey: SNOBXAALJUBLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• Synonyms: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.709262
• LogD (pH = 7.4): -0.11781439
• Log P: 0.18402894
• Molar Refractivity: 101.3464 cm^3
• Polarizability: 38.045326 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -1.56
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 6