1-(2,1,3-benzothiadiazol-4-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase ID: 707595
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c12c(NC(=O)N(CCc3c([nH]nc3C)C)C)cccc2nsn1
• Canonical SMILES: CN(C(=O)Nc1cccc2c1nsn2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H18N6OS/c1-9-11(10(2)18-17-9)7-8-21(3)15(22)16-12-5-4-6-13-14(12)20-23-19-13/h4-6H,7-8H2,1-3H3,(H,16,22)(H,17,18)
• InChIKey: KFKAUIXBSRHYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-4-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-4-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• Synonyms: N'-2,1,3-benzothiadiazol-4-yl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.449659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1132483
• LogD (pH = 7.4): 2.116562
• Log P: 2.1166415
• Molar Refractivity: 92.6697 cm^3
• Polarizability: 34.43165 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.27
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4