5-cyclopropyl-3-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 639783
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H19N5OS/c1-7(2)12-10(21-19-18-12)6-15-14(20)11-8(3)16-17-13(11)9-4-5-9/h7,9H,4-6H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: VUTKQUZTUXISRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-3-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methyl-2H-pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9264838
• LogD (pH = 7.4): 1.926869
• Log P: 1.9269894
• Molar Refractivity: 83.1427 cm^3
• Polarizability: 30.331154 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -3.9
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5