N-(3-ethylphenyl)-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 751132
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: s1c(C2N(Cc3[nH]nc(c3)C)CCC2)ccc1C(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1[nH]nc(c1)C
• InChI: InChI=1S/C22H26N4OS/c1-3-16-6-4-7-17(13-16)23-22(27)21-10-9-20(28-21)19-8-5-11-26(19)14-18-12-15(2)24-25-18/h4,6-7,9-10,12-13,19H,3,5,8,11,14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: FPEKULFNRYIFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-ethylphenyl)-5-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(3-ethylphenyl)-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.467851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.123255
• LogD (pH = 7.4): 4.431437
• Log P: 4.5554314
• Molar Refractivity: 116.4306 cm^3
• Polarizability: 43.376442 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.34
• LOG S: -5.78
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6