2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 735316
• 分子式: C20H18N6OS
• 平均质量: 390.46152
• 单一同位素质量: 390.12628023
• SMILES: c1(nnn(c1)C1CCN(c2c(C#N)cccn2)CC1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nnn(c1)C1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C20H18N6OS/c21-12-16-4-1-7-22-20(16)25-8-5-17(6-9-25)26-13-18(23-24-26)19-11-15(14-28-19)3-2-10-27/h1,4,7,11,13-14,17,27H,5-6,8-10H2
• InChIKey: OSADWBCLNPMLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)nicotinonitrile

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): 2.6868274
• LogD (pH = 7.4): 2.687744
• Log P: 2.6877556
• 摩尔折射率: 117.2481 cm^3
• 极化性: 40.99124 Å^3
• 极化表面积: 90.86 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: 2.2
• LOG S: -4.19
• 极化表面积: 90.86 Å^2
• 可自由旋转的化学键: 5