N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 791436
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: s1c(NC(=O)N2C(Cc3cnccc3)CCC2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N1CCCC1Cc1cccnc1)C
• InChI: InChI=1S/C18H25N5OS/c1-3-6-13(2)16-21-22-17(25-16)20-18(24)23-10-5-8-15(23)11-14-7-4-9-19-12-14/h4,7,9,12-13,15H,3,5-6,8,10-11H2,1-2H3,(H,20,22,24)
• InChIKey: ORPCZKIJRXHGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.28829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2102778
• LogD (pH = 7.4): 3.2989767
• Log P: 3.3008094
• Molar Refractivity: 101.4616 cm^3
• Polarizability: 37.749046 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.04
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6