5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase ID: 364088
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: s1c(C2N(Cc3nc([nH]c3)C)CCC2)ccc1C(=O)Nc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H22N6OS/c1-12-19-8-13(21-12)11-24-7-3-4-15(24)16-5-6-17(26-16)18(25)22-14-9-20-23(2)10-14/h5-6,8-10,15H,3-4,7,11H2,1-2H3,(H,19,21)(H,22,25)
• InChIKey: PLFJFBISACTVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]-2-pyrrolidinyl}-N-(1-methyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.026613032
• LogD (pH = 7.4): 1.5806682
• Log P: 1.7558125
• Molar Refractivity: 114.4087 cm^3
• Polarizability: 38.37961 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.13
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5