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

• ChemBase ID: 536028
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccco2)C)cccc1OC
• InChI: InChI=1S/C24H30N4O4/c1-27(15-18-8-6-12-32-18)24(29)22-19-13-17(10-11-20(19)28(2)26-22)25-14-16-7-5-9-21(30-3)23(16)31-4/h5-9,12,17,25H,10-11,13-15H2,1-4H3
• InChIKey: PDXDYMJDGDVPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5127613
• LogD (pH = 7.4): 1.0674676
• Log P: 2.4341269
• Molar Refractivity: 133.619 cm^3
• Polarizability: 46.374256 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.7
• LOG S: -3.99
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 6