N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase ID: 590773
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCCc1n(cnn1)CC)CCCC2
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H23N5O/c1-2-24-12-21-23-18(24)9-10-20-19(25)13-7-8-17-15(11-13)14-5-3-4-6-16(14)22-17/h7-8,11-12,22H,2-6,9-10H2,1H3,(H,20,25)
• InChIKey: IPSDNZVXGNTIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8987247
• LogD (pH = 7.4): 1.8988847
• Log P: 1.8988867
• Molar Refractivity: 100.0886 cm^3
• Polarizability: 37.654945 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -3.78
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5