1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 655346
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(n(C2CC2)ccc1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1cccn1C1CC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H24N4O2/c1-3-23(20(25)18-5-4-11-24(18)14-6-7-14)12-10-19-21-16-9-8-15(26-2)13-17(16)22-19/h4-5,8-9,11,13-14H,3,6-7,10,12H2,1-2H3,(H,21,22)
• InChIKey: ABFKCEBLHMPOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]pyrrole-2-carboxamide
• Synonyms: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.023611
• LogD (pH = 7.4): 2.4695783
• Log P: 2.4804113
• Molar Refractivity: 100.4353 cm^3
• Polarizability: 39.37751 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.35
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 7