N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 741913
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1ccc[nH]1)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O/c24-18(16-6-3-8-19-16)20-10-13-7-9-23(11-13)12-17-21-14-4-1-2-5-15(14)22-17/h1-6,8,13,19H,7,9-12H2,(H,20,24)(H,21,22)
• InChIKey: SQLQWAZIRWVQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478382
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.738167
• LogD (pH = 7.4): 0.8808732
• Log P: 1.2157401
• Molar Refractivity: 93.0888 cm^3
• Polarizability: 36.63476 Å^3
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.12
• LOG S: -3.37
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5