5-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,2,3-thiadiazole

• ChemBase ID: 614096
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)CC2CCCCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c1-11-16(24-21-18-11)17(23)22-8-7-14-13(10-22)15(20-19-14)9-12-5-3-2-4-6-12/h12H,2-10H2,1H3,(H,19,20)
• InChIKey: VCZRKQSRIAJMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,2,3-thiadiazole
• Synonyms: 3-(cyclohexylmethyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.316552
• LogD (pH = 7.4): 2.3170977
• Log P: 2.3171046
• Molar Refractivity: 95.5697 cm^3
• Polarizability: 35.193043 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.08
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3