N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 437317
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C20H21N3O3S/c1-12-6-4-5-7-16(12)23-14(3)15(10-21-23)13(2)22-20(24)19-18-17(11-27-19)25-8-9-26-18/h4-7,10-11,13H,8-9H2,1-3H3,(H,22,24)
• InChIKey: CDDPFKBRBYHVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.484087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4133317
• LogD (pH = 7.4): 3.413424
• Log P: 3.4134254
• 摩尔折射率: 105.4644 cm^3
• 极化性: 40.01582 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.27
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4