4-(1-ethyl-1H-imidazol-2-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 488395
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C16H25N5O2S/c1-4-19-11-8-17-16(19)14-6-9-20(10-7-14)24(22,23)15-12-18-21(5-2)13(15)3/h8,11-12,14H,4-7,9-10H2,1-3H3
• InChIKey: KQJCUFXLCADWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18313442
• LogD (pH = 7.4): 0.83483946
• Log P: 0.865639
• 摩尔折射率: 105.648 cm^3
• 极化性: 36.315063 Å^3
• 极化表面积: 73.02 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.07
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4