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

• ChemBase编号: 598965
• 分子式: C13H21ClN4O2
• 平均质量: 300.78444
• 单一同位素质量: 300.13530361
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H21ClN4O2/c1-9-13(14)10(2)18(17-9)5-3-16-12(19)7-11-8-20-6-4-15-11/h11,15H,3-8H2,1-2H3,(H,16,19)
• InChIKey: VBEULHBJICBKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7658205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3447988
• LogD (pH = 7.4): -0.62770474
• Log P: -0.05532526
• 摩尔折射率: 88.4794 cm^3
• 极化性: 30.056532 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.68
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5