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

• ChemBase ID: 824002
• Molecular Formular: C19H24N4S
• Molecular Mass: 340.48566
• Monoisotopic Mass: 340.17216779
• SMILES: c1(c(c[nH]n1)CNCCCc1c(ncs1)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CNCCCc1scnc1C
• InChI: InChI=1S/C19H24N4S/c1-13-6-7-16(9-14(13)2)19-17(11-22-23-19)10-20-8-4-5-18-15(3)21-12-24-18/h6-7,9,11-12,20H,4-5,8,10H2,1-3H3,(H,22,23)
• InChIKey: XBQGXEAJBPZLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0790406
• LogD (pH = 7.4): 2.0317154
• Log P: 4.2760024
• Molar Refractivity: 101.5466 cm^3
• Polarizability: 39.565952 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.62
• LOG S: -3.99
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7