1-[(1,1-dioxo-1λ6-thian-4-yl)methyl]-3-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 854256
• 分子式: C11H19N5O3S
• 平均质量: 301.36526
• 单一同位素质量: 301.12086049
• SMILES: S1(=O)(=O)CCC(CNC(=O)Nc2ncn(n2)CC)CC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H19N5O3S/c1-2-16-8-13-10(15-16)14-11(17)12-7-9-3-5-20(18,19)6-4-9/h8-9H,2-7H2,1H3,(H2,12,14,15,17)
• InChIKey: PQQQRVCUDTZXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-3-(1-ethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)urea
• 别名: N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.684022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82133514
• LogD (pH = 7.4): -0.82135624
• Log P: -0.8213348
• 摩尔折射率: 87.9145 cm^3
• 极化性: 28.684227 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -1.96
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4