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

• ChemBase编号: 683636
• 分子式: C16H27N5O4S
• 平均质量: 385.48168
• 单一同位素质量: 385.17837537
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCn2nc(cc2C)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N1CCOCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C16H27N5O4S/c1-14-13-15(2)21(17-14)4-3-16(22)18-5-7-19(8-6-18)26(23,24)20-9-11-25-12-10-20/h13H,3-12H2,1-2H3
• InChIKey: KXOHYVRDOPBNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(morpholine-4-sulfonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(morpholine-4-sulfonyl)piperazin-1-yl]propan-1-one
• 别名: 4-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperazin-1-yl}sulfonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5737377
• LogD (pH = 7.4): -1.5707453
• Log P: -1.5707071
• 摩尔折射率: 108.6671 cm^3
• 极化性: 38.307835 Å^3
• 极化表面积: 87.98 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: 5
• 质子供体: 0
• Log P: -1.74
• LOG S: -1.83
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3