4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 707846
• Molecular Formular: C19H20N4S
• Molecular Mass: 336.4539
• Monoisotopic Mass: 336.14086766
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4S/c1-2-22-12-14(10-15(22)11-20)13-23-9-5-7-17(23)19-21-16-6-3-4-8-18(16)24-19/h3-4,6,8,10,12,17H,2,5,7,9,13H2,1H3
• InChIKey: YJWBVYAECGWKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 4-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.998323
• LogD (pH = 7.4): 3.5986602
• Log P: 3.9067273
• Molar Refractivity: 96.9005 cm^3
• Polarizability: 38.37799 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -3.58
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4