4-(1-hydroxy-2-{4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)phenol

• ChemBase编号: 353686
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nnn(c1)CC(c1ccc(cc1)O)O)c1scc(c1)CN1CCCC1
• Canonical SMILES: Oc1ccc(cc1)C(Cn1nnc(c1)c1scc(c1)CN1CCCC1)O
• InChI: InChI=1S/C19H22N4O2S/c24-16-5-3-15(4-6-16)18(25)12-23-11-17(20-21-23)19-9-14(13-26-19)10-22-7-1-2-8-22/h3-6,9,11,13,18,24-25H,1-2,7-8,10,12H2
• InChIKey: QOMJNXIZGRXXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-{4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)phenol
• IUPAC传统名: 4-(1-hydroxy-2-{4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazol-1-yl}ethyl)phenol
• 别名: 4-(1-hydroxy-2-{4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-1,2,3-triazol-1-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.571124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1671767
• LogD (pH = 7.4): 1.4751197
• Log P: 2.600134
• 摩尔折射率: 113.6122 cm^3
• 极化性: 40.298138 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.72
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6