1-[2-(1H-pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase编号: 686871
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(nnn(c1)CCn1nccc1)c1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)c1nnn(c1)CCn1cccn1
• InChI: InChI=1S/C16H20N6S/c1-2-6-20(5-1)11-14-10-16(23-13-14)15-12-22(19-18-15)9-8-21-7-3-4-17-21/h3-4,7,10,12-13H,1-2,5-6,8-9,11H2
• InChIKey: GXLUEPCZHRSMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazole
• 别名: 1-[2-(1H-pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7307995
• LogD (pH = 7.4): 0.9133513
• Log P: 2.407229
• 摩尔折射率: 114.0486 cm^3
• 极化性: 35.807846 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.81
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6