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

• ChemBase编号: 704726
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1c(n(nc1CC1CCN(CC1)C)CC)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CCn1nc(nc1Cc1csc(c1)C(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C18H26N4OS/c1-4-22-18(11-15-9-16(13(2)23)24-12-15)19-17(20-22)10-14-5-7-21(3)8-6-14/h9,12,14H,4-8,10-11H2,1-3H3
• InChIKey: HRHHBGMYZNAEBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67200565
• LogD (pH = 7.4): 1.0126543
• Log P: 2.5472639
• 摩尔折射率: 110.2652 cm^3
• 极化性: 37.22897 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6