N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 829703
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c1(sc(nn1)CCC)NC(=O)CN1C(Cn2nccc2)CCC1
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C15H22N6OS/c1-2-5-14-18-19-15(23-14)17-13(22)11-20-8-3-6-12(20)10-21-9-4-7-16-21/h4,7,9,12H,2-3,5-6,8,10-11H2,1H3,(H,17,19,22)
• InChIKey: AEKBFPBDISYOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56477255
• LogD (pH = 7.4): 1.4820772
• Log P: 1.5250654
• Molar Refractivity: 103.0267 cm^3
• Polarizability: 33.958668 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.35
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7