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

• ChemBase编号: 505324
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1sc(nc1)CN1CCCC1
• Canonical SMILES: Cc1nn(c(n1)c1cnc(s1)CN1CCCC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H20N6S/c1-12-9-14(5-6-18-12)23-17(20-13(2)21-23)15-10-19-16(24-15)11-22-7-3-4-8-22/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: IUOQVVHVAZJXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.638701
• LogD (pH = 7.4): 0.8352497
• Log P: 1.8147813
• 摩尔折射率: 106.1576 cm^3
• 极化性: 37.22337 Å^3
• 极化表面积: 59.73 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: 2.46
• LOG S: -2.77
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4