3-[3-cyclopentyl-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 668938
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)c1nn(c(=O)cc1)C
• Canonical SMILES: Cn1nc(ccc1=O)c1nc(nn1C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C16H21N5O3S/c1-20-14(22)7-6-13(18-20)16-17-15(11-4-2-3-5-11)19-21(16)12-8-9-25(23,24)10-12/h6-7,11-12H,2-5,8-10H2,1H3
• InChIKey: QWKZYOYPSMRLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopentyl-5-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-cyclopentyl-5-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 6-[3-cyclopentyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.73338026
• LogD (pH = 7.4): 0.7333812
• Log P: 0.7333812
• 摩尔折射率: 104.9314 cm^3
• 极化性: 35.73433 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.55
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 3