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

• ChemBase ID: 843279
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(C(=O)N)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)C(=O)N)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-25-18(14-27-10-2-9-22-27)23-24-20(25)17-7-11-26(12-8-17)13-15-3-5-16(6-4-15)19(21)28/h2-6,9-10,17H,7-8,11-14H2,1H3,(H2,21,28)
• InChIKey: IMTVMELPOPCFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3163233
• LogD (pH = 7.4): -0.55860484
• Log P: 0.5283038
• Molar Refractivity: 120.8267 cm^3
• Polarizability: 40.388397 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.52
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 6