2-[1-(4-chloro-1-ethyl-1H-pyrazol-5-yl)-N-ethylformamido]propanamide

• ChemBase编号: 832820
• 分子式: C11H17ClN4O2
• 平均质量: 272.73128
• 单一同位素质量: 272.10400348
• SMILES: c1(C(=O)N(C(C(=O)N)C)CC)n(ncc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1c(Cl)cnn1CC)C(C(=O)N)C
• InChI: InChI=1S/C11H17ClN4O2/c1-4-15(7(3)10(13)17)11(18)9-8(12)6-14-16(9)5-2/h6-7H,4-5H2,1-3H3,(H2,13,17)
• InChIKey: MKGZKUUBNNIJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-1-ethyl-1H-pyrazol-5-yl)-N-ethylformamido]propanamide
• IUPAC传统名: 2-[1-(4-chloro-2-ethylpyrazol-3-yl)-N-ethylformamido]propanamide
• 别名: N-(2-amino-1-methyl-2-oxoethyl)-4-chloro-N,1-diethyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.804212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17656313
• LogD (pH = 7.4): 0.17656493
• Log P: 0.17656495
• 摩尔折射率: 80.4134 cm^3
• 极化性: 26.028627 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.28
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5