1-(4-methanesulfonylpiperazin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 770445
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H24N4O3S/c1-23(21,22)19-10-8-18(9-11-19)15(20)7-6-14-12-4-2-3-5-13(12)16-17-14/h2-11H2,1H3,(H,16,17)
• InChIKey: IWNAWPRTFOQOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylpiperazin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-(4-methanesulfonylpiperazin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[4-(methylsulfonyl)piperazin-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3407214
• LogD (pH = 7.4): -0.34052962
• Log P: -0.34052715
• 摩尔折射率: 88.2818 cm^3
• 极化性: 34.214966 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 1.13
• LOG S: -2.65
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3