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

• ChemBase编号: 740685
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2ncsc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cscn1)Cn1cncc1
• InChI: InChI=1S/C16H19N7OS/c1-21-14(8-22-6-4-17-10-22)19-20-15(21)12-3-2-5-23(7-12)16(24)13-9-25-11-18-13/h4,6,9-12H,2-3,5,7-8H2,1H3
• InChIKey: STBKHCJLEHFAQL-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-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61331576
• LogD (pH = 7.4): -0.1485537
• Log P: -0.08784429
• 摩尔折射率: 95.7079 cm^3
• 极化性: 34.986324 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.49
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4