5-(dimethylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 792883
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c12c(nn(c1CCC(C2)N(C)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C16H22N4OS/c1-19(2)11-6-7-14-13(9-11)15(18-20(14)3)16(21)17-10-12-5-4-8-22-12/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,21)
• InChIKey: JNHANMNKZWJENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(dimethylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(dimethylamino)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1002536
• LogD (pH = 7.4): 0.5442099
• Log P: 2.037003
• Molar Refractivity: 100.977 cm^3
• Polarizability: 33.530704 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -4.03
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3