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

• ChemBase编号: 620591
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1n(c(c(c1C)CCNC(=O)CC1CCN(CC1)CC)C)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H32N4O/c1-5-21-11-8-16(9-12-21)13-18(23)19-10-7-17-14(3)20-22(6-2)15(17)4/h16H,5-13H2,1-4H3,(H,19,23)
• InChIKey: DNKDUETVHPBXEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.0178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8725864
• LogD (pH = 7.4): -0.300025
• Log P: 1.3541569
• 摩尔折射率: 107.1734 cm^3
• 极化性: 36.523006 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7