N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 635469
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Cc1c([nH]c2c1c(ccc2C)C)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H27N5O/c1-5-26-21(22-11-23-26)20(15-8-9-15)25-17(27)10-16-14(4)24-19-13(3)7-6-12(2)18(16)19/h6-7,11,15,20,24H,5,8-10H2,1-4H3,(H,25,27)
• InChIKey: NBTNDKIQXJIVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.241177
• LogD (pH = 7.4): 3.2412138
• Log P: 3.2412152
• Molar Refractivity: 118.8561 cm^3
• Polarizability: 41.46999 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -4.0
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6