4-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

• ChemBase编号: 794947
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)Nc3cc4n(ncc4cc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCS(=O)(=O)C1)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C17H23N5O3S/c1-20-16-10-14(3-2-13(16)11-18-20)19-17(23)22-7-5-21(6-8-22)15-4-9-26(24,25)12-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,19,23)
• InChIKey: WKBSAOYBDLGHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
• 别名: 4-(1,1-dioxidotetrahydro-3-thienyl)-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.976344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7620451
• LogD (pH = 7.4): -0.6037396
• Log P: -0.60129607
• 摩尔折射率: 111.2233 cm^3
• 极化性: 39.564762 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.75
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2