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

• ChemBase ID: 740199
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1cnccc1)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)CCc1n[nH]c(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-13-14(2)19-20-16(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: CMRULHUFZZJFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.974368
• LogD (pH = 7.4): 1.0458674
• Log P: 1.0468801
• Molar Refractivity: 90.5359 cm^3
• Polarizability: 34.15085 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