N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 818758
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-26(13-17-11-22-24-19(17)16-7-3-2-4-8-16)20(28)18-14-27(25-23-18)12-15-6-5-9-21-10-15/h2-4,7-8,11,14-15,21H,5-6,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: PTYZSXMRAJCOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.319429
• LogD (pH = 7.4): -0.84851116
• Log P: 1.9117212
• Molar Refractivity: 119.758 cm^3
• Polarizability: 41.897057 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.57
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6