N-(furan-2-ylmethyl)-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

• ChemBase ID: 592090
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)NCc2occc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)NCc1ccco1
• InChI: InChI=1S/C19H25N7O2/c1-24-17(13-26-8-3-7-21-26)22-23-19(24)15-5-9-25(10-6-15)14-18(27)20-12-16-4-2-11-28-16/h2-4,7-8,11,15H,5-6,9-10,12-14H2,1H3,(H,20,27)
• InChIKey: PEQCTGWZOCBKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• Synonyms: N-(2-furylmethyl)-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.994632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6904372
• LogD (pH = 7.4): -0.46552867
• Log P: -0.3673731
• Molar Refractivity: 116.9427 cm^3
• Polarizability: 39.35118 Å^3
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.4
• LOG S: -2.34
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 7