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

• ChemBase ID: 383203
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: s1c(C2N(Cc3cc(Cn4nccc4)ccc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H24N4OS/c1-22-21(26)20-9-8-19(27-20)18-7-3-11-24(18)14-16-5-2-6-17(13-16)15-25-12-4-10-23-25/h2,4-6,8-10,12-13,18H,3,7,11,14-15H2,1H3,(H,22,26)
• InChIKey: WOXKQDUXDPPKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8448092
• LogD (pH = 7.4): 2.6151428
• Log P: 3.3766506
• Molar Refractivity: 120.5896 cm^3
• Polarizability: 41.42553 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6