1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase ID: 820946
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(C(=O)N2C(C(=O)Nc3cnc(cc3)C)CNCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-8-24-12-16(14(3)23-24)19(27)25-9-7-20-11-17(25)18(26)22-15-6-5-13(2)21-10-15/h5-6,10,12,17,20H,4,7-9,11H2,1-3H3,(H,22,26)
• InChIKey: XIQNNRODTXOWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• Synonyms: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4729867
• LogD (pH = 7.4): 0.04397113
• Log P: 0.2118097
• Molar Refractivity: 114.9945 cm^3
• Polarizability: 38.86961 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.29
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5