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

• ChemBase ID: 511292
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cc(c(cc1)OC)OC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C25H32N4O4/c1-27(15-17-8-11-22(31-4)23(13-17)32-5)18-9-10-21-20(14-18)24(26-29(21)3)25(30)28(2)16-19-7-6-12-33-19/h6-8,11-13,18H,9-10,14-16H2,1-5H3
• InChIKey: HERUSQPUMZQDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.31417412
• LogD (pH = 7.4): 1.3343097
• Log P: 2.817175
• Molar Refractivity: 138.9137 cm^3
• Polarizability: 48.211372 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.16
• LOG S: -3.45
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 6