1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea

• ChemBase ID: 485586
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c12c(NC(=O)NCc3cc(n[nH]3)C(C)(C)C)cccc2nsn1
• Canonical SMILES: O=C(Nc1cccc2c1nsn2)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H18N6OS/c1-15(2,3)12-7-9(18-19-12)8-16-14(22)17-10-5-4-6-11-13(10)21-23-20-11/h4-7H,8H2,1-3H3,(H,18,19)(H2,16,17,22)
• InChIKey: LGNSVRCAVPWALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-4-yl)-3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]urea
• Synonyms: N-2,1,3-benzothiadiazol-4-yl-N'-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.515753
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.123717
• LogD (pH = 7.4): 3.1242418
• Log P: 3.1242807
• Molar Refractivity: 91.4482 cm^3
• Polarizability: 34.50687 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.43
• LOG S: -3.69
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4