3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 863271
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(nnn(c1)C1CN(c2ncccn2)CCC1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nnn(c1)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H18N6OS/c25-9-2-4-14-10-17(26-13-14)16-12-24(22-21-16)15-5-1-8-23(11-15)18-19-6-3-7-20-18/h3,6-7,10,12-13,15,25H,1,5,8-9,11H2
• InChIKey: PFWVYCXMTWHEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-{5-[1-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-1,2,3-triazol-4-yl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6653998
• LogD (pH = 7.4): 2.6675258
• Log P: 2.667553
• 摩尔折射率: 109.7594 cm^3
• 极化性: 38.271076 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5