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

• ChemBase编号: 611693
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nns2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1snnc1C)C
• InChI: InChI=1S/C15H23N7OS/c1-10-13(24-19-16-10)15(23)22-7-5-11(6-8-22)14-18-17-12(21(14)4)9-20(2)3/h11H,5-9H2,1-4H3
• InChIKey: NOUUMXKRQFMRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-4-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): -1.363023
• LogD (pH = 7.4): -0.37546936
• Log P: -0.32413003
• 摩尔折射率: 95.7777 cm^3
• 极化性: 34.773342 Å^3
• 极化表面积: 80.04 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: -0.63
• LOG S: -2.52
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4