1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 325984
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2c(nns2)CC)CC1
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H19N5O3S/c1-3-11-12(24-18-17-11)13(21)19-6-4-15(5-7-19,14(22)23)20-9-10(2)8-16-20/h8-9H,3-7H2,1-2H3,(H,22,23)
• InChIKey: JLAPCSXIHIDBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.61
• LOG S: -2.27
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 99.8203 cm^3
• Polarizability: 32.888092 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4552085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7694374
• LogD (pH = 7.4): -2.1112974
• Log P: 1.1150454