N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 372057
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: c1(C(=O)N(Cc2occc2)CCOc2ccc(Cl)cc2)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)OCCN(C(=O)c1cnn(c1)C(C)C)Cc1ccco1
• InChI: InChI=1S/C20H22ClN3O3/c1-15(2)24-13-16(12-22-24)20(25)23(14-19-4-3-10-26-19)9-11-27-18-7-5-17(21)6-8-18/h3-8,10,12-13,15H,9,11,14H2,1-2H3
• InChIKey: VVSOKWGBWWUTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[2-(4-chlorophenoxy)ethyl]-N-(2-furylmethyl)-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5052834
• LogD (pH = 7.4): 3.5052953
• Log P: 3.5052953
• Molar Refractivity: 115.3611 cm^3
• Polarizability: 39.565765 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -4.83
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 8