N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 486094
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)c2ccc3c(c2)nn[nH]3)sc2c1CCCC2
• InChI: InChI=1S/C18H19N5O2S/c1-2-19-17(25)15-11-5-3-4-6-14(11)26-18(15)20-16(24)10-7-8-12-13(9-10)22-23-21-12/h7-9H,2-6H2,1H3,(H,19,25)(H,20,24)(H,21,22,23)
• InChIKey: JFXJDRZWNAJYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-{3-[(ethylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.061045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.0042596
• LogD (pH = 7.4): 3.921997
• Log P: 4.005423
• Molar Refractivity: 102.0013 cm^3
• Polarizability: 38.064693 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.42
• LOG S: -4.81
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4