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

• ChemBase ID: 736004
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1(c2c(nn(c2C)C)C)nc2c(n1C)ccc(S(=O)(=O)N1CCCC1)c2
• Canonical SMILES: Cc1nn(c(c1c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)C)C
• InChI: InChI=1S/C18H23N5O2S/c1-12-17(13(2)22(4)20-12)18-19-15-11-14(7-8-16(15)21(18)3)26(24,25)23-9-5-6-10-23/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: HSYSRSNSJPQFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7232434
• LogD (pH = 7.4): 1.7258884
• Log P: 1.7259222
• Molar Refractivity: 123.1037 cm^3
• Polarizability: 40.68564 Å^3
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -4.64
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 2