{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(2,1,3-benzothiadiazol-5-ylmethyl)methylamine

• ChemBase ID: 860057
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: c1(c2c(c[nH]n2)CN(Cc2cc3c(nsn3)cc2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H17N5OS/c1-25(11-13-6-7-16-17(8-13)24-27-23-16)12-15-10-21-22-20(15)19-9-14-4-2-3-5-18(14)26-19/h2-10H,11-12H2,1H3,(H,21,22)
• InChIKey: KKRAREQOSJFTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(2,1,3-benzothiadiazol-5-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(2,1,3-benzothiadiazol-5-ylmethyl)methylamine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4458114
• LogD (pH = 7.4): 3.2148998
• Log P: 4.199129
• Molar Refractivity: 106.8659 cm^3
• Polarizability: 43.635956 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -3.78
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5