[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]methylamine

• ChemBase ID: 697234
• Molecular Formular: C14H22ClN5
• Molecular Mass: 295.81098
• Monoisotopic Mass: 295.15637341
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CCCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C14H22ClN5/c1-10-8-11(2)20(18-10)7-5-6-19(4)9-13-14(15)12(3)16-17-13/h8H,5-7,9H2,1-4H3,(H,16,17)
• InChIKey: OCTYLGSVUWYGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.022990564
• LogD (pH = 7.4): 1.360817
• Log P: 1.4947147
• Molar Refractivity: 95.1609 cm^3
• Polarizability: 31.386927 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -2.81
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6