2-[(dimethylcarbamoyl)amino]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 622786
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: C(=O)(NCC(=O)N(CCn1nccc1)CC)N(C)C
• Canonical SMILES: CCN(C(=O)CNC(=O)N(C)C)CCn1cccn1
• InChI: InChI=1S/C12H21N5O2/c1-4-16(8-9-17-7-5-6-14-17)11(18)10-13-12(19)15(2)3/h5-7H,4,8-10H2,1-3H3,(H,13,19)
• InChIKey: HTWMWMWUKXQKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-ethyl-N~1~-[2-(1H-pyrazol-1-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.866703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98815656
• LogD (pH = 7.4): -0.98802567
• Log P: -0.98802394
• 摩尔折射率: 83.2739 cm^3
• 极化性: 27.31359 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.25
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6