3-{3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 432082
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1sc(nc1)CN1CCCC1
• Canonical SMILES: Cc1nn(c(n1)c1cnc(s1)CN1CCCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H21N5O2S2/c1-11-17-15(20(18-11)12-4-7-24(21,22)10-12)13-8-16-14(23-13)9-19-5-2-3-6-19/h8,12H,2-7,9-10H2,1H3
• InChIKey: VURVLXRYKIFMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6476944
• LogD (pH = 7.4): 0.021444455
• Log P: 0.042264268
• 摩尔折射率: 114.8157 cm^3
• 极化性: 36.9632 Å^3

Provided by Chembridge

• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.43