3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 337772
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nccs2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccs1)CN1CCCC1
• InChI: InChI=1S/C16H24N6S/c1-20-14(12-21-7-2-3-8-21)18-19-15(20)13-5-4-9-22(11-13)16-17-6-10-23-16/h6,10,13H,2-5,7-9,11-12H2,1H3
• InChIKey: NGCOATSCKZFDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.045880225
• LogD (pH = 7.4): 1.36962
• Log P: 1.5381219
• 摩尔折射率: 94.7296 cm^3
• 极化性: 34.949596 Å^3
• 极化表面积: 50.08 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: 0.95
• LOG S: -1.43
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4