N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(pyrrolidin-1-yl)propanamide

• ChemBase ID: 821721
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)C(N1CCCC1)C
• Canonical SMILES: O=C(C(N1CCCC1)C)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C17H22N4OS/c1-12-7-3-4-8-14(12)11-15-19-20-17(23-15)18-16(22)13(2)21-9-5-6-10-21/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,18,20,22)
• InChIKey: FVDPYKHVJKVMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(pyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(pyrrolidin-1-yl)propanamide
• Synonyms: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-pyrrolidin-1-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.257023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9514868
• LogD (pH = 7.4): 2.9530284
• Log P: 3.0071385
• Molar Refractivity: 95.3932 cm^3
• Polarizability: 35.262455 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.29
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5