3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea

• ChemBase编号: 500023
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: c1(c(n(nc1)C)C)NC(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1cnn(c1C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H27N5OS/c1-12-15(11-17-20(12)2)19-16(22)18-13-3-7-21(8-4-13)14-5-9-23-10-6-14/h11,13-14H,3-10H2,1-2H3,(H2,18,19,22)
• InChIKey: CCDITESUNBTHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 3-(1,5-dimethylpyrazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.509581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.746222
• LogD (pH = 7.4): -1.3782729
• Log P: 0.60797447
• 摩尔折射率: 108.4517 cm^3
• 极化性: 36.390636 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.06
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3