1-ethyl-N-(furan-2-ylmethyl)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 752013
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(CO)(C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1ccco1)C)(C)C
• InChI: InChI=1S/C21H32N4O3/c1-5-25-18-9-8-15(22-13-21(2,3)14-26)11-17(18)19(23-25)20(27)24(4)12-16-7-6-10-28-16/h6-7,10,15,22,26H,5,8-9,11-14H2,1-4H3
• InChIKey: DCGPRJLEUXNUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.446532
• LogD (pH = 7.4): -0.33567575
• Log P: 1.7233372
• Molar Refractivity: 120.7456 cm^3
• Polarizability: 41.572044 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -3.57
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7