3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 404460
• 分子式: C17H31N5O3S
• 平均质量: 385.52474
• 单一同位素质量: 385.21476088
• SMILES: c1(S(=O)(=O)N2CCC(CC2)CCC(=O)NCCN(C)C)n(nc(c1)C)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)S(=O)(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C17H31N5O3S/c1-14-13-17(21(4)19-14)26(24,25)22-10-7-15(8-11-22)5-6-16(23)18-9-12-20(2)3/h13,15H,5-12H2,1-4H3,(H,18,23)
• InChIKey: MLLKISVYAYUSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(2,5-dimethylpyrazol-3-ylsulfonyl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.221251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0713613
• LogD (pH = 7.4): -1.3228468
• Log P: -0.18319128
• 摩尔折射率: 113.0535 cm^3
• 极化性: 40.099068 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.81
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7