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

• ChemBase ID: 541652
• Molecular Formular: C23H25N5O2S
• Molecular Mass: 435.5419
• Monoisotopic Mass: 435.17289607
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C)Cc1ccco1
• InChI: InChI=1S/C23H25N5O2S/c1-27(14-16-6-5-11-30-16)23(29)22-17-12-15(9-10-19(17)28(2)26-22)24-13-21-25-18-7-3-4-8-20(18)31-21/h3-8,11,15,24H,9-10,12-14H2,1-2H3
• InChIKey: OSOBBQZTXPOSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49654442
• LogD (pH = 7.4): 2.230708
• Log P: 2.9628618
• Molar Refractivity: 131.0903 cm^3
• Polarizability: 46.618073 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.44
• LOG S: -5.04
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6