dimethyl[(4-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 480691
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)S(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C15H25N7O2S/c1-19(2)11-14-17-18-15(21(14)4)12-6-5-7-22(9-12)25(23,24)13-8-16-20(3)10-13/h8,10,12H,5-7,9,11H2,1-4H3
• InChIKey: PPIZIJPCGTVCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8751419
• LogD (pH = 7.4): -0.88870215
• Log P: -0.8375192
• 摩尔折射率: 108.933 cm^3
• 极化性: 37.072445 Å^3
• 极化表面积: 89.15 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.03
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4