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

• ChemBase编号: 388398
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN(C)C)C)CCC1)c1cnccc1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)S(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C16H24N6O2S/c1-20(2)12-15-18-19-16(21(15)3)13-6-5-9-22(11-13)25(23,24)14-7-4-8-17-10-14/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
• InChIKey: MRZJHQKGWYXCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(pyridine-3-sulfonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(pyridine-3-sulfonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(pyridin-3-ylsulfonyl)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): -1.5206865
• LogD (pH = 7.4): -0.5342348
• Log P: -0.48305175
• 摩尔折射率: 97.8727 cm^3
• 极化性: 37.561142 Å^3
• 极化表面积: 84.22 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: 0.38
• LOG S: -1.17
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4