dimethyl[2-(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 388432
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)S(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C16H26N6O2S/c1-19(2)10-11-21-9-6-17-16(21)14-4-7-22(8-5-14)25(23,24)15-12-18-20(3)13-15/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3
• InChIKey: VKUKJHCYRZRKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl(2-{2-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5250225
• LogD (pH = 7.4): -1.5600938
• Log P: -0.028893754
• 摩尔折射率: 109.0202 cm^3
• 极化性: 37.920055 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.31
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5