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

• ChemBase编号: 479763
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: n1(nnc(c1)c1scc(c1)CN1CCCC1)C(c1n(cnn1)C)C
• Canonical SMILES: Cn1cnnc1C(n1nnc(c1)c1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C16H21N7S/c1-12(16-19-17-11-21(16)2)23-9-14(18-20-23)15-7-13(10-24-15)8-22-5-3-4-6-22/h7,9-12H,3-6,8H2,1-2H3
• InChIKey: MXAVSYJCYVWKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazole
• 别名: 1-[1-(4-methyl-4H-1,2,4-triazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4477713
• LogD (pH = 7.4): 0.19767052
• Log P: 1.6888062
• 摩尔折射率: 107.5574 cm^3
• 极化性: 36.779793 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.41
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5