N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 433187
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1OCCNC1
• Canonical SMILES: Cc1cc(nn1CCNC(=O)C1CNCCO1)C
• InChI: InChI=1S/C12H20N4O2/c1-9-7-10(2)16(15-9)5-3-14-12(17)11-8-13-4-6-18-11/h7,11,13H,3-6,8H2,1-2H3,(H,14,17)
• InChIKey: PIAWJBQNHMUALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]morpholine-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.027774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9408402
• LogD (pH = 7.4): -1.2414229
• Log P: -0.74419343
• 摩尔折射率: 79.0503 cm^3
• 极化性: 26.278223 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.53
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4