N,N-dimethyl-5-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 528826
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H21N5O2S/c1-23(2)20(27)18-9-8-17(28-18)16-7-4-10-25(16)19(26)14-5-3-6-15(11-14)24-12-21-22-13-24/h3,5-6,8-9,11-13,16H,4,7,10H2,1-2H3
• InChIKey: AIJVGZCHDVHQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N,N-dimethyl-5-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.607166
• LogD (pH = 7.4): 1.6073003
• Log P: 1.607302
• Molar Refractivity: 120.464 cm^3
• Polarizability: 40.805954 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.22
• LOG S: -3.58
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4