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

• ChemBase编号: 557005
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C18H29N5O3/c1-4-23-14(3)17(13(2)20-23)19-16(24)12-21-7-9-22(10-8-21)18(25)15-6-5-11-26-15/h15H,4-12H2,1-3H3,(H,19,24)
• InChIKey: DGFACVDZKZTETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.426391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3260247
• LogD (pH = 7.4): -0.26517278
• Log P: -0.2642997
• 摩尔折射率: 111.8042 cm^3
• 极化性: 37.7367 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.23
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5