N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 569972
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-15(12(2)20-19-11)8-9-23(3)18(25)17-10-16(21-22-17)13-4-6-14(24)7-5-13/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: GZAGYVQZZCFCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(4-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.137295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8696704
• LogD (pH = 7.4): 1.8653536
• Log P: 1.8731835
• Molar Refractivity: 98.036 cm^3
• Polarizability: 36.973324 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -1.68
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5