5-{1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 462785
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H22N4O2S/c22-20(27)18-10-9-17(28-18)16-6-3-11-24(16)19(26)12-25-15-5-2-1-4-14(15)23-21(25)13-7-8-13/h1-2,4-5,9-10,13,16H,3,6-8,11-12H2,(H2,22,27)
• InChIKey: BWZANXFRUHNZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1427288
• LogD (pH = 7.4): 2.5799727
• Log P: 2.5904326
• Molar Refractivity: 106.9815 cm^3
• Polarizability: 41.984512 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.88
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5