5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 684472
• Molecular Formular: C21H20N4O2S2
• Molecular Mass: 424.5391
• Monoisotopic Mass: 424.1027679
• SMILES: c1(c2nn(cc2)CC2Oc3c(OC2)cccc3)c(nc(s1)NCc1sccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CC1COc2c(O1)cccc2)NCc1cccs1
• InChI: InChI=1S/C21H20N4O2S2/c1-14-20(29-21(23-14)22-11-16-5-4-10-28-16)17-8-9-25(24-17)12-15-13-26-18-6-2-3-7-19(18)27-15/h2-10,15H,11-13H2,1H3,(H,22,23)
• InChIKey: UXSZWZBVIDFJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-4-methyl-N-(2-thienylmethyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3891273
• LogD (pH = 7.4): 4.390042
• Log P: 4.3900537
• Molar Refractivity: 125.1958 cm^3
• Polarizability: 44.519985 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.67
• LOG S: -7.46
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6