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

• ChemBase ID: 329738
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C16H25N7O/c1-12-13(10-22(2)20-12)9-18-16(24)15-11-23(21-19-15)8-6-14-5-3-4-7-17-14/h10-11,14,17H,3-9H2,1-2H3,(H,18,24)
• InChIKey: MSVLAZUNWQHASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.627821
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8639097
• LogD (pH = 7.4): -2.4461684
• Log P: 0.18530226
• Molar Refractivity: 114.431 cm^3
• Polarizability: 34.50909 Å^3
• Polar Surface Area: 89.66 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: -0.28
• LOG S: -2.69
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6