N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 508259
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)CCC(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H23N3O4S/c1-20(18(22)15-6-8-26(23,24)9-7-15)12-14-11-19-21(13-14)16-4-3-5-17(10-16)25-2/h3-5,10-11,13,15H,6-9,12H2,1-2H3
• InChIKey: QLOZVJXXZHDRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36951575
• LogD (pH = 7.4): 0.36954683
• Log P: 0.36954722
• 摩尔折射率: 99.802 cm^3
• 极化性: 39.328445 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.06
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5