N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 343730
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NC(c2n(cnn2)C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCC1)NC(c1nncn1C)C
• InChI: InChI=1S/C16H21N5O3S/c1-12(15-19-17-11-20(15)2)18-16(22)13-6-5-7-14(10-13)25(23,24)21-8-3-4-9-21/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,18,22)
• InChIKey: VRTINKBUJDUGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidin-1-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.017782442
• LogD (pH = 7.4): 0.017899135
• Log P: 0.017900737
• Molar Refractivity: 96.0266 cm^3
• Polarizability: 36.12036 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.27
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4