2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 498736
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(C(=O)N)cccn2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)12-16-22-23-18(26(16)14-5-6-14)13-7-10-25(11-8-13)19-15(17(20)27)4-3-9-21-19/h3-4,9,13-14H,5-8,10-12H2,1-2H3,(H2,20,27)
• InChIKey: RWMPSTZCNLGGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxamide
• Synonyms: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9154846
• LogD (pH = 7.4): 0.26584536
• Log P: 0.32636413
• Molar Refractivity: 107.1071 cm^3
• Polarizability: 39.117657 Å^3
• Polar Surface Area: 93.17 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: -0.3
• LOG S: -2.95
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 6