[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 362392
• Molecular Formular: C17H27N5S
• Molecular Mass: 333.49478
• Monoisotopic Mass: 333.19871689
• SMILES: c1(ncc(s1)CN(CCCc1c([nH]nc1C)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H27N5S/c1-13-16(14(2)20-19-13)7-6-8-21(3)12-15-11-18-17(23-15)22-9-4-5-10-22/h11H,4-10,12H2,1-3H3,(H,19,20)
• InChIKey: VXXMGGYRHBTZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09229695
• LogD (pH = 7.4): 1.8405242
• Log P: 2.9967847
• Molar Refractivity: 98.4333 cm^3
• Polarizability: 36.455482 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -2.49
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7