1-{4-[1-(1-methylpiperidin-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 609185
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1cnccc1)c1cc(sc1)C(=O)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1csc(c1)C(=O)C)c1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-13(25)17-10-15(12-26-17)19-21-18(14-4-3-7-20-11-14)22-24(19)16-5-8-23(2)9-6-16/h3-4,7,10-12,16H,5-6,8-9H2,1-2H3
• InChIKey: SOHOZGQHVUTDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(1-methylpiperidin-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(1-methylpiperidin-4-yl)-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]thiophen-2-yl}ethanone
• 别名: 1-{4-[1-(1-methylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.805561
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6378433
• LogD (pH = 7.4): 1.1502019
• Log P: 2.2627437
• 摩尔折射率: 135.2351 cm^3
• 极化性: 40.083652 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4