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

• ChemBase ID: 723864
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2CCC(Cn3nccc3)CC2)ccc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1cccc(c1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-25-15-21-20(24-25)23-19(28)18-5-2-4-17(12-18)13-26-10-6-16(7-11-26)14-27-9-3-8-22-27/h2-5,8-9,12,15-16H,6-7,10-11,13-14H2,1H3,(H,23,24,28)
• InChIKey: NPTVTLKPBHQYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.907165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51073444
• LogD (pH = 7.4): 1.2633083
• Log P: 2.1249971
• Molar Refractivity: 133.4001 cm^3
• Polarizability: 40.642155 Å^3
• Polar Surface Area: 80.87 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: 1.68
• LOG S: -3.4
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6