5-[1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide

• ChemBase ID: 493672
• Molecular Formular: C16H16N6O2S2
• Molecular Mass: 388.46724
• Monoisotopic Mass: 388.07761578
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4snnc4)cc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccnn1C)Nc1cnns1
• InChI: InChI=1S/C16H16N6O2S2/c1-21-11(6-7-18-21)16(24)22-8-2-3-10(22)12-4-5-13(25-12)15(23)19-14-9-17-20-26-14/h4-7,9-10H,2-3,8H2,1H3,(H,19,23)
• InChIKey: ACELTTURNTYDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-N-(1,2,3-thiadiazol-5-yl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-pyrrolidinyl}-N-1,2,3-thiadiazol-5-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.137579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7010512
• LogD (pH = 7.4): 1.7003217
• Log P: 1.7010763
• Molar Refractivity: 111.1999 cm^3
• Polarizability: 36.368053 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.8
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4