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

• ChemBase编号: 582716
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C16H19N3O3S/c1-9-7-17-19(10(2)11-3-4-11)15(9)18-16(20)14-13-12(8-23-14)21-5-6-22-13/h7-8,10-11H,3-6H2,1-2H3,(H,18,20)
• InChIKey: MWANSCBIIDNOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.077181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.718811
• LogD (pH = 7.4): 2.7187817
• Log P: 2.7188692
• 摩尔折射率: 98.9975 cm^3
• 极化性: 32.956318 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.35
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4