3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 568131
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(CC1)C1CCSCC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H28N4OS/c1-13-14(2)18-19-16(13)3-4-17(22)21-9-7-20(8-10-21)15-5-11-23-12-6-15/h15H,3-12H2,1-2H3,(H,18,19)
• InChIKey: ILAYVRKBXUBDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0883266
• LogD (pH = 7.4): 0.66274816
• Log P: 1.2868347
• 摩尔折射率: 97.5399 cm^3
• 极化性: 37.100044 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4