(2S)-2-({1-[(diethylcarbamoyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-methylbutanamide

• ChemBase ID: 790657
• Molecular Formular: C14H24N6O3
• Molecular Mass: 324.37876
• Monoisotopic Mass: 324.19098866
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N[C@H](C(=O)N)C(C)C)CC
• InChI: InChI=1S/C14H24N6O3/c1-5-19(6-2)11(21)8-20-7-10(17-18-20)14(23)16-12(9(3)4)13(15)22/h7,9,12H,5-6,8H2,1-4H3,(H2,15,22)(H,16,23)/t12-/m0/s1
• InChIKey: OJKWPYOOQGBCHV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(diethylcarbamoyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({1-[(diethylcarbamoyl)methyl]-1,2,3-triazol-4-yl}formamido)-3-methylbutanamide
• Synonyms: N~2~-({1-[2-(diethylamino)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.773218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5602947
• LogD (pH = 7.4): -0.56031066
• Log P: -0.5602944
• Molar Refractivity: 95.5152 cm^3
• Polarizability: 31.896471 Å^3
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -2.02
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 8