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

• ChemBase ID: 726929
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CC2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)CC1CC1
• InChI: InChI=1S/C20H33N5O/c1-23-18(15-24-10-4-2-3-5-11-24)21-22-20(23)17-8-12-25(13-9-17)19(26)14-16-6-7-16/h16-17H,2-15H2,1H3
• InChIKey: TVWQVEGKVSZBAH-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-cyclopropylethan-1-one
• IUPAC Traditional name: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-cyclopropylethanone
• Synonyms: 1-({5-[1-(cyclopropylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.63371664
• LogD (pH = 7.4): 0.9461188
• Log P: 1.2324808
• Molar Refractivity: 105.1509 cm^3
• Polarizability: 39.87799 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.35
• LOG S: -3.83
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0