N-(1-benzothiophen-2-ylmethyl)-4-methyl-5-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase ID: 338911
• Molecular Formular: C22H19N5S2
• Molecular Mass: 417.54976
• Monoisotopic Mass: 417.10818763
• SMILES: c1(c2nn(cc2)Cc2ccncc2)c(nc(s1)NCc1sc2c(c1)cccc2)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1ccncc1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H19N5S2/c1-15-21(19-8-11-27(26-19)14-16-6-9-23-10-7-16)29-22(25-15)24-13-18-12-17-4-2-3-5-20(17)28-18/h2-12H,13-14H2,1H3,(H,24,25)
• InChIKey: FKUHWOUGSFOCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-4-methyl-5-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-4-methyl-5-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• Synonyms: N-(1-benzothien-2-ylmethyl)-4-methyl-5-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.143102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.435897
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 4.6148114
• Log P: 4.617817
• Molar Refractivity: 129.1692 cm^3
• Polarizability: 46.829643 Å^3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Log P: 4.36
• LOG S: -7.73