5-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 624219
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: c12c(nn(c1CCC(C2)N1CCS(=O)(=O)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCS(=O)(=O)CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O4S/c1-2-5-18-13-4-3-11(10-12(13)14(16-18)15(19)20)17-6-8-23(21,22)9-7-17/h2,11H,1,3-10H2,(H,19,20)
• InChIKey: FHBKVQAIPHCLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-(1,1-dioxidothiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.733514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9512445
• LogD (pH = 7.4): -3.0790403
• Log P: -0.32515827
• 摩尔折射率: 97.5201 cm^3
• 极化性: 33.661247 Å^3
• 极化表面积: 92.5 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.47
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4