1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 441997
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-9(2)12-8-13(20(4)19-12)16(21)18-11-6-5-7-14-15(11)17-10(3)22-14/h8-9,11H,5-7H2,1-4H3,(H,18,21)
• InChIKey: OJYXQYLOGIJQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-2-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6287756
• LogD (pH = 7.4): 2.6315048
• Log P: 2.6315398
• Molar Refractivity: 98.5414 cm^3
• Polarizability: 32.897804 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.91
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3