2-[(1,3-benzothiazol-2-yl)amino]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 500548
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CNc2nc3c(s2)cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-12-9-13(2)23(21-12)14-7-8-22(11-14)17(24)10-19-18-20-15-5-3-4-6-16(15)25-18/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: OCOWXGSQMLPUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
• Synonyms: N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.543431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8921304
• LogD (pH = 7.4): 1.8975347
• Log P: 1.897607
• Molar Refractivity: 109.7962 cm^3
• Polarizability: 38.204468 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.23
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4