5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 620291
• Molecular Formular: C23H25N5O2S
• Molecular Mass: 435.5419
• Monoisotopic Mass: 435.17289607
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C
• InChI: InChI=1S/C23H25N5O2S/c1-14-7-9-16(30-14)12-25-23(29)22-17-11-15(8-10-19(17)28(2)27-22)24-13-21-26-18-5-3-4-6-20(18)31-21/h3-7,9,15,24H,8,10-13H2,1-2H3,(H,25,29)
• InChIKey: JBMOHLPKBKUQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47206742
• LogD (pH = 7.4): 2.2062385
• Log P: 2.9387472
• Molar Refractivity: 131.3433 cm^3
• Polarizability: 46.54278 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.62
• LOG S: -6.27
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6