N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 783651
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC(c1ncnn1CC)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H23N5O/c1-5-14(17-19-10-20-23(17)6-2)22-18(24)16-12(4)13-9-11(3)7-8-15(13)21-16/h7-10,14,21H,5-6H2,1-4H3,(H,22,24)
• InChIKey: OFTGRSRJHDENOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.080204
• LogD (pH = 7.4): 3.080242
• Log P: 3.0802426
• Molar Refractivity: 106.8631 cm^3
• Polarizability: 36.542534 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: 3.04
• LOG S: -4.17
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5