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

• ChemBase ID: 635975
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H22N4OS/c1-3-6-11-9-13(20(2)19-11)16(21)17-10-15-18-12-7-4-5-8-14(12)22-15/h9H,3-8,10H2,1-2H3,(H,17,21)
• InChIKey: WXPXTDNLNPTCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5864372
• LogD (pH = 7.4): 2.5869336
• Log P: 2.58694
• Molar Refractivity: 98.7779 cm^3
• Polarizability: 32.89852 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.95
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5