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

• ChemBase编号: 818479
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccs1)CN1CCCC1
• InChI: InChI=1S/C16H24N6S/c1-20-14(12-21-7-2-3-8-21)18-19-15(20)13-4-9-22(10-5-13)16-17-6-11-23-16/h6,11,13H,2-5,7-10,12H2,1H3
• InChIKey: DGFZSAICEBDABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• 别名: 4-[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): -0.20800458
• LogD (pH = 7.4): 1.2116337
• Log P: 1.3822144
• 摩尔折射率: 94.8836 cm^3
• 极化性: 34.94989 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: 0.9
• LOG S: -1.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4