N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 654166
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-12-16(18)13(2)24(22-12)8-4-7-19-17(25)14-5-3-6-15(9-14)23-10-20-21-11-23/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,19,25)
• InChIKey: NPMDINQIUWQDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0741081
• LogD (pH = 7.4): 1.0747832
• Log P: 1.0747918
• Molar Refractivity: 120.6015 cm^3
• Polarizability: 36.739857 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.79
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6