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

• ChemBase编号: 790657
• 分子式: C14H24N6O3
• 平均质量: 324.37876
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(diethylcarbamoyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({1-[(diethylcarbamoyl)methyl]-1,2,3-triazol-4-yl}formamido)-3-methylbutanamide
• 别名: N~2~-({1-[2-(diethylamino)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-valinamide

理论计算性质

JChem

• Acid pKa: 11.773218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5602947
• LogD (pH = 7.4): -0.56031066
• Log P: -0.5602944
• 摩尔折射率: 95.5152 cm^3
• 极化性: 31.896471 Å^3
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.02
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 8