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

• ChemBase编号: 722185
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2ccc(c3nnc([nH]3)C)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N5O3S/c1-10-17-14(20-19-10)12-2-4-13(5-3-12)18-15(21)16-8-11-6-7-24(22,23)9-11/h2-5,11H,6-9H2,1H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: KPDUACYILQUYDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571695
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.93385285
• LogD (pH = 7.4): -0.9326443
• Log P: -0.9323678
• 摩尔折射率: 103.1559 cm^3
• 极化性: 35.17192 Å^3
• 极化表面积: 116.84 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: 3
• Log P: -1.03
• LOG S: -2.18
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4