3-cyclopropyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 763829
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c1(C(=O)Nc2sc(nn2)C(CCC)C)c(n[nH]c1)C1CC1
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1c[nH]nc1C1CC1)C
• InChI: InChI=1S/C14H19N5OS/c1-3-4-8(2)13-18-19-14(21-13)16-12(20)10-7-15-17-11(10)9-5-6-9/h7-9H,3-6H2,1-2H3,(H,15,17)(H,16,19,20)
• InChIKey: GTGWNNIGHWCTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclopropyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclopropyl-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.997603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9952612
• LogD (pH = 7.4): 2.98487
• Log P: 2.9955013
• Molar Refractivity: 84.9182 cm^3
• Polarizability: 30.582195 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.33
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6