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

• ChemBase ID: 685407
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cncc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1cncc1)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-2-26-17(13-23-8-3-4-9-23)21-22-19(26)16-5-10-25(11-6-16)18(27)14-24-12-7-20-15-24/h7,12,15-16H,2-6,8-11,13-14H2,1H3
• InChIKey: QHWCCAZEWNELPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(imidazol-1-yl)ethanone
• Synonyms: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5611935
• LogD (pH = 7.4): -0.7054986
• Log P: -0.4884654
• Molar Refractivity: 106.0736 cm^3
• Polarizability: 39.66301 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.57
• LOG S: -2.4
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 6