1-(1,3-benzothiazol-5-yl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase ID: 653827
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1cc2ncsc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncs2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5OS/c1-10-13(11(2)21-20-10)4-3-7-17-16(22)19-12-5-6-15-14(8-12)18-9-23-15/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)(H2,17,19,22)
• InChIKey: WGNLKJRUSQIHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-5-yl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-5-yl)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.04663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.330544
• LogD (pH = 7.4): 2.334085
• Log P: 2.3341312
• Molar Refractivity: 92.9623 cm^3
• Polarizability: 35.244793 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.54
• LOG S: -3.77
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5