2-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase ID: 579350
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(nc2c(n1C)ccc(S(=O)(=O)N1CCCC1)c2)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N5O2S/c1-3-21-12-13(11-18-21)17-19-15-10-14(6-7-16(15)20(17)2)25(23,24)22-8-4-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3
• InChIKey: CKWHHNIFHRIVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-ethylpyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• Synonyms: 2-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7498431
• LogD (pH = 7.4): 1.7517741
• Log P: 1.7517987
• Molar Refractivity: 118.1111 cm^3
• Polarizability: 39.00352 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -4.02
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3