N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 430815
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1(c2cc(C(=O)N(CCC(c3ccccc3)O)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H19N5O2/c1-22(10-8-16(24)14-5-3-2-4-6-14)18(25)15-7-9-19-17(11-15)23-12-20-21-13-23/h2-7,9,11-13,16,24H,8,10H2,1H3
• InChIKey: BXPYZYMMORROCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60451823
• LogD (pH = 7.4): 0.6048301
• Log P: 0.6048341
• Molar Refractivity: 106.6915 cm^3
• Polarizability: 35.38824 Å^3
• Polar Surface Area: 84.14 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: -0.39
• LOG S: -2.64
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6