({5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 685981
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc3c(nsn3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H25N7S/c1-23(2)12-17-19-20-18(24(17)3)14-5-4-8-25(11-14)10-13-6-7-15-16(9-13)22-26-21-15/h6-7,9,14H,4-5,8,10-12H2,1-3H3
• InChIKey: HXILXDMLHLPXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8170828
• LogD (pH = 7.4): 0.9648171
• Log P: 1.7662636
• 摩尔折射率: 107.1034 cm^3
• 极化性: 40.8949 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.2
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5