1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 341663
• Molecular Formular: C21H24N6O2S
• Molecular Mass: 424.51926
• Monoisotopic Mass: 424.16814504
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C21H24N6O2S/c1-13-11-18(25-26(13)3)21(29)27-9-7-15(8-10-27)19(28)22-17-6-4-5-16(12-17)20-24-23-14(2)30-20/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,28)
• InChIKey: NPTISZGBXWKICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1,5-dimethylpyrazole-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7147932
• LogD (pH = 7.4): 1.7148032
• Log P: 1.7148036
• Molar Refractivity: 140.1436 cm^3
• Polarizability: 43.602207 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -6.58
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4