1-(1-benzylpyrrolidin-3-yl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase ID: 587108
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c12c(NC(=O)NC3CN(Cc4ccccc4)CC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-13-7-8-16-18(23-26-22-16)17(13)21-19(25)20-15-9-10-24(12-15)11-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3,(H2,20,21,25)
• InChIKey: ROIOHVWVAAJMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8343487
• LogD (pH = 7.4): 2.608269
• Log P: 3.4494567
• Molar Refractivity: 105.2163 cm^3
• Polarizability: 40.32599 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.46
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4