2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 840017
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H26N6O2/c1-24-16(22-23-17(24)11-26)9-12-5-7-25(8-6-12)19-14(18(20)27)10-13-3-2-4-15(13)21-19/h10,12,26H,2-9,11H2,1H3,(H2,20,27)
• InChIKey: IVKLKGXBXWCZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.635875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3922159
• LogD (pH = 7.4): 0.20497376
• Log P: 0.22225603
• Molar Refractivity: 105.2016 cm^3
• Polarizability: 38.08504 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.22
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 5