3,5-dimethyl-1-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 861152
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H19N3O3S/c1-10-7-11(2)19(17-10)12-3-4-18(8-12)16(20)15-14-13(9-23-15)21-5-6-22-14/h7,9,12H,3-6,8H2,1-2H3
• InChIKey: UEWYXTSWYGNOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)pyrazole
• 别名: 1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-pyrrolidinyl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2031975
• LogD (pH = 7.4): 1.2059314
• Log P: 1.2059665
• 摩尔折射率: 98.0773 cm^3
• 极化性: 32.777462 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2