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

• ChemBase ID: 405908
• Molecular Formular: C18H20ClN5O3
• Molecular Mass: 389.8361
• Monoisotopic Mass: 389.12546721
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H20ClN5O3/c1-11-12(9-21-24(11)2)8-20-18(25)16-6-13(22-23-16)10-27-17-5-4-14(26-3)7-15(17)19/h4-7,9H,8,10H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: BBVQIEIFUDMVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0223222
• LogD (pH = 7.4): 2.0144575
• Log P: 2.0226674
• Molar Refractivity: 114.2355 cm^3
• Polarizability: 38.344036 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.46
• LOG S: -5.98
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 6