3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 530234
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: S1(=O)(=O)C=CC(C1)NCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H17N3O2S/c1-3-5-15-8-11(10(2)14-15)7-13-12-4-6-18(16,17)9-12/h3-4,6,8,12-13H,1,5,7,9H2,2H3
• InChIKey: FZOCMNVZZCLHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.861324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4261123
• LogD (pH = 7.4): -0.18506111
• Log P: -0.08167692
• 摩尔折射率: 82.4247 cm^3
• 极化性: 28.124714 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: 0.33
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5