5-(2-chloro-4-methoxyphenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 550265
• Molecular Formular: C18H18ClN5O3
• Molecular Mass: 387.82022
• Monoisotopic Mass: 387.10981714
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C18H18ClN5O3/c1-26-14-3-4-17(15(19)8-14)27-11-12-7-16(22-21-12)18(25)23-9-13(10-23)24-6-2-5-20-24/h2-8,13H,9-11H2,1H3,(H,21,22)
• InChIKey: DODBIYGFBBPYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(2-chloro-4-methoxyphenoxymethyl)-5-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-2H-pyrazole
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0121396
• LogD (pH = 7.4): 2.0113862
• Log P: 2.0122721
• Molar Refractivity: 111.1601 cm^3
• Polarizability: 37.786163 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.6
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 6