methyl 3-(4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 715221
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2cn(nc2)CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-25-18(24)8-10-23-13-14(11-20-23)12-22-9-4-6-16(22)19-21-15-5-2-3-7-17(15)26-19/h2-3,5,7,11,13,16H,4,6,8-10,12H2,1H3
• InChIKey: FIRUSPFRQBZEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9728781
• LogD (pH = 7.4): 2.5107467
• Log P: 2.759012
• Molar Refractivity: 111.3538 cm^3
• Polarizability: 40.15662 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -2.82
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7