4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 577944
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2C(=O)CSc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-13-9-14(2)23(20-13)15-7-8-21(10-15)18(24)11-22-16-5-3-4-6-17(16)26-12-19(22)25/h3-6,9,15H,7-8,10-12H2,1-2H3
• InChIKey: AWYHTNCBOFPFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.262707
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7175729
• LogD (pH = 7.4): 0.7203067
• Log P: 0.7203416
• 摩尔折射率: 113.3847 cm^3
• 极化性: 38.99476 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3