N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 849192
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H22N6OS/c16-15-21-19-12(23-15)7-4-8-17-14(22)11-9-18-20-13(11)10-5-2-1-3-6-10/h9-10H,1-8H2,(H2,16,21)(H,17,22)(H,18,20)
• InChIKey: ACZBFOZQPNLWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.341185
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5501807
• LogD (pH = 7.4): 1.5498074
• Log P: 1.5503021
• Molar Refractivity: 92.4131 cm^3
• Polarizability: 33.45526 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.05
• LOG S: -3.39
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6