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

• ChemBase ID: 500936
• Molecular Formular: C19H30N8O
• Molecular Mass: 386.4945
• Monoisotopic Mass: 386.25425762
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cnnc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)Cn1cnnc1
• InChI: InChI=1S/C19H30N8O/c1-24-17(12-25-8-4-2-3-5-9-25)22-23-19(24)16-6-10-27(11-7-16)18(28)13-26-14-20-21-15-26/h14-16H,2-13H2,1H3
• InChIKey: UBDNRCLEBFEJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.783024
• LogD (pH = 7.4): -1.2029527
• Log P: -0.91658765
• Molar Refractivity: 110.7432 cm^3
• Polarizability: 40.641327 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.52
• LOG S: -2.46
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 5