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

• ChemBase ID: 496685
• Molecular Formular: C18H25N9O
• Molecular Mass: 383.4508
• Monoisotopic Mass: 383.21820647
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2ncnc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1ncnc1)Cn1ccnc1
• InChI: InChI=1S/C18H25N9O/c1-2-27-16(11-24-10-6-19-13-24)22-23-18(27)15-3-7-25(8-4-15)17(28)5-9-26-14-20-12-21-26/h6,10,12-15H,2-5,7-9,11H2,1H3
• InChIKey: DXHSFXSDCWBMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6585438
• LogD (pH = 7.4): -1.1935456
• Log P: -1.1328334
• Molar Refractivity: 117.3794 cm^3
• Polarizability: 38.8341 Å^3
• Polar Surface Area: 99.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.88
• LOG S: -2.55
• Polar Surface Area: 99.55 Å^2
• Rotatable Bonds: 7