1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 592197
• 分子式: C17H22N8OS
• 平均质量: 386.47458
• 单一同位素质量: 386.16372836
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(nns2)CC)CCC1)C
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8OS/c1-3-13-15(27-22-19-13)17(26)25-7-4-5-12(9-25)16-21-20-14(23(16)2)10-24-8-6-18-11-24/h6,8,11-12H,3-5,7,9-10H2,1-2H3
• InChIKey: ZFZQYNUPLDIBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10487556
• LogD (pH = 7.4): 0.35988626
• Log P: 0.42059565
• 摩尔折射率: 104.172 cm^3
• 极化性: 37.764584 Å^3
• 极化表面积: 94.62 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: -0.32
• LOG S: -3.05
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5