N-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase ID: 372965
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1cc(c(NC(=O)c2occc2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H22N4O3/c1-12-11-15(6-7-17(12)22-20(26)18-5-4-10-27-18)19(25)21-9-8-16-13(2)23-24-14(16)3/h4-7,10-11H,8-9H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: BTMNIHFJEYSWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• Synonyms: N-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonyl)-2-methylphenyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.335854
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3579707
• LogD (pH = 7.4): 2.361274
• Log P: 2.3613648
• Molar Refractivity: 105.7949 cm^3
• Polarizability: 38.037518 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.8
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 6