3-{[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 377347
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H22N4O2S/c1-2-4-15-16(25-21-20-15)18(24)22-8-7-13(11-22)9-12-5-3-6-14(10-12)17(19)23/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H2,19,23)
• InChIKey: XQHDBXJEWZTMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4686723
• LogD (pH = 7.4): 2.4686732
• Log P: 2.4686732
• Molar Refractivity: 98.6183 cm^3
• Polarizability: 36.50028 Å^3
• Polar Surface Area: 89.18 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: 1.52
• LOG S: -3.11
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 6