N-(2-methylpropyl)-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 574989
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(nnn(c1)C1CN(Cc2[nH]ccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc[nH]1)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)9-19-17(24)16-12-23(21-20-16)15-6-4-8-22(11-15)10-14-5-3-7-18-14/h3,5,7,12-13,15,18H,4,6,8-11H2,1-2H3,(H,19,24)
• InChIKey: XSPIOLDQNVBMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-[1-(1H-pyrrol-2-ylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37370312
• LogD (pH = 7.4): 1.3638546
• Log P: 1.9332674
• Molar Refractivity: 105.1449 cm^3
• Polarizability: 35.544704 Å^3
• Polar Surface Area: 78.84 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: 2.36
• LOG S: -3.77
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5