N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 340247
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccc2c(c1)nsn2)C)CC(C)C
• InChI: InChI=1S/C18H23N5OS/c1-5-23-17(10-14(19-23)8-12(2)3)18(24)22(4)11-13-6-7-15-16(9-13)21-25-20-15/h6-7,9-10,12H,5,8,11H2,1-4H3
• InChIKey: ODAKDNGRXDQVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4074242
• LogD (pH = 7.4): 3.4075024
• Log P: 3.4075034
• Molar Refractivity: 111.9223 cm^3
• Polarizability: 38.602528 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.62
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6