1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase编号: 773458
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(nnn(c1)Cc1nc2n(c1)cccc2)c1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)c1nnn(c1)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H20N6S/c1-2-8-24-11-16(20-19(24)5-1)12-25-13-17(21-22-25)18-9-15(14-26-18)10-23-6-3-4-7-23/h1-2,5,8-9,11,13-14H,3-4,6-7,10,12H2
• InChIKey: SBCFAWXKXZKTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazole
• 别名: 2-({4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-1,2,3-triazol-1-yl}methyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89915377
• LogD (pH = 7.4): 1.2635067
• Log P: 2.7698965
• 摩尔折射率: 115.025 cm^3
• 极化性: 40.197502 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.63
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5