({4-ethyl-5-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 775022
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ncs2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1scnc1C)CN(C)C
• InChI: InChI=1S/C17H26N6OS/c1-5-23-14(10-21(3)4)19-20-16(23)13-6-8-22(9-7-13)17(24)15-12(2)18-11-25-15/h11,13H,5-10H2,1-4H3
• InChIKey: HCZHCZBCTLVOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93187374
• LogD (pH = 7.4): 0.05192054
• Log P: 0.102733076
• 摩尔折射率: 101.4367 cm^3
• 极化性: 37.41452 Å^3
• 极化表面积: 67.15 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: -0.45
• LOG S: -2.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5