N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 324017
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1n(cnn1)CCCOC
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C15H21N5O3/c1-10-7-12(15(22)18-11(10)2)14(21)16-8-13-19-17-9-20(13)5-4-6-23-3/h7,9H,4-6,8H2,1-3H3,(H,16,21)(H,18,22)
• InChIKey: KRYGWEPCVZDXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.99724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.578469
• LogD (pH = 7.4): -1.5784482
• Log P: -1.5783494
• Molar Refractivity: 88.8558 cm^3
• Polarizability: 32.086452 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.04
• LOG S: -1.95
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7