3-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 557171
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)C1=C(OCCO1)C)C
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C17H20N4O3/c1-11(20-17(22)16-13(3)23-8-9-24-16)14-10-19-21(12(14)2)15-6-4-5-7-18-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)
• InChIKey: NOBMTMSEMFRLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.929097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.770166
• LogD (pH = 7.4): 0.77029014
• Log P: 0.7702929
• 摩尔折射率: 92.0073 cm^3
• 极化性: 33.979385 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.89
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4