3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 554017
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1c(C)n[nH]c1C)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-13-16(14(2)20-19-13)6-7-17(22)21(9-10-23-3)12-15-5-4-8-18-11-15/h4-5,8,11H,6-7,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: PQNGPJAYDYDVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71521306
• LogD (pH = 7.4): 0.78986
• Log P: 0.7909129
• Molar Refractivity: 90.51 cm^3
• Polarizability: 34.147892 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.15
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8