2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 604512
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C(c2nc3c(n2C)cccc3)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H21N5O2S/c1-3-21-12-13(11-18-21)25(23,24)22-10-6-9-16(22)17-19-14-7-4-5-8-15(14)20(17)2/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3
• InChIKey: GTRMETAZEJFCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1-ethylpyrazol-4-ylsulfonyl)pyrrolidin-2-yl]-1-methyl-1,3-benzodiazole
• Synonyms: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Log P: 1.7366244
• Molar Refractivity: 106.6944 cm^3
• Polarizability: 38.33085 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.660105
• LogD (pH = 7.4): 1.7355645

供应商提供(Chembridge)

• Log P: 2.19
• LOG S: -3.69
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0