2-amino-N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 419714
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCOc1c(Cl)cccc1C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-9-5-4-6-12(17)15(9)23-8-7-19-16(22)14(18)13-10(2)20-21-11(13)3/h4-6,14H,7-8,18H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: VAKPFJYQMNZCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-amino-N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: 2-amino-N-[2-(2-chloro-6-methylphenoxy)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.242273
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25851184
• LogD (pH = 7.4): 1.3093649
• Log P: 1.6023184
• 摩尔折射率: 90.907 cm^3
• 极化性: 34.704903 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6