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

• ChemBase编号: 470120
• 分子式: C14H24N6OS
• 平均质量: 324.44496
• 单一同位素质量: 324.17323042
• SMILES: c1(nnn(c1)C)NC(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1nnn(c1)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C14H24N6OS/c1-19-10-13(17-18-19)16-14(21)15-11-2-6-20(7-3-11)12-4-8-22-9-5-12/h10-12H,2-9H2,1H3,(H2,15,16,21)
• InChIKey: UDZHBVYZOOBJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 3-(1-methyl-1,2,3-triazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• 别名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 10.931591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.732081
• LogD (pH = 7.4): -1.3641595
• Log P: 0.47905582
• 摩尔折射率: 101.9725 cm^3
• 极化性: 33.77915 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.04
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3