5-chloro-1,3-dimethyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrazole

• ChemBase编号: 456449
• 分子式: C13H22ClN5O2S
• 平均质量: 347.86408
• 单一同位素质量: 347.11827365
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H22ClN5O2S/c1-10-12(13(14)17(3)15-10)22(20,21)19-7-6-18-5-4-16(2)8-11(18)9-19/h11H,4-9H2,1-3H3
• InChIKey: YHYCSTPJLKHJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrazole
• IUPAC传统名: 5-chloro-1,3-dimethyl-4-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-ylsulfonyl}pyrazole
• 别名: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.897467
• LogD (pH = 7.4): -0.50111145
• Log P: -0.3410795
• 摩尔折射率: 98.0805 cm^3
• 极化性: 34.296093 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.79
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1