1-[4-(thian-4-yl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 611887
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(CC1)C1CCSCC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H30N4OS/c1-14-17(15(2)20(3)19-14)4-5-18(23)22-10-8-21(9-11-22)16-6-12-24-13-7-16/h16H,4-13H2,1-3H3
• InChIKey: MSTFUNQREWAHIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2228991
• LogD (pH = 7.4): 0.53042823
• Log P: 1.1545436
• 摩尔折射率: 112.73 cm^3
• 极化性: 38.85722 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4