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

• ChemBase编号: 850044
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cscc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cscc1)Cn1cncc1
• InChI: InChI=1S/C17H20N6OS/c1-21-15(10-22-7-5-18-12-22)19-20-16(21)13-3-2-6-23(9-13)17(24)14-4-8-25-11-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
• InChIKey: IWZDKGAQQMMTFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12248346
• LogD (pH = 7.4): 0.58724517
• Log P: 0.6479546
• 摩尔折射率: 97.9773 cm^3
• 极化性: 35.820152 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.31
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4