1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 739703
• 分子式: C12H21N5O3S
• 平均质量: 315.39184
• 单一同位素质量: 315.13651056
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2[nH]c(nn2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C12H21N5O3S/c1-8(2)5-10-14-11(17-16-10)15-12(18)13-6-9-3-4-21(19,20)7-9/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16,17,18)
• InChIKey: OXHUWVHUORXDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(5-isobutyl-4H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 8.66329
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8413283
• LogD (pH = 7.4): -0.8612544
• Log P: -0.84076446
• 摩尔折射率: 81.3041 cm^3
• 极化性: 30.517895 Å^3
• 极化表面积: 116.84 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: 3
• Log P: -0.59
• LOG S: -2.31
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5