5-[ethyl(2-methylprop-2-en-1-yl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 559212
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c12c(nn(c1CCC(C2)N(CC(=C)C)CC)C)C(=O)NCc1sccc1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC(=C)C
• InChI: InChI=1S/C20H28N4OS/c1-5-24(13-14(2)3)15-8-9-18-17(11-15)19(22-23(18)4)20(25)21-12-16-7-6-10-26-16/h6-7,10,15H,2,5,8-9,11-13H2,1,3-4H3,(H,21,25)
• InChIKey: HSOCZANTMUTVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[ethyl(2-methyl-2-propen-1-yl)amino]-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12614739
• LogD (pH = 7.4): 1.6768318
• Log P: 3.368422
• Molar Refractivity: 119.1703 cm^3
• Polarizability: 40.64034 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -4.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6