1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 757692
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(c(s1)C)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1sc(c(n1)C)C)C1CCNCC1
• InChI: InChI=1S/C15H23N5OS/c1-4-19-14(12-5-7-16-8-6-12)18-20(15(19)21)9-13-17-10(2)11(3)22-13/h12,16H,4-9H2,1-3H3
• InChIKey: QTYOCVHMULMOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-ethyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.645958
• LogD (pH = 7.4): -0.9872679
• Log P: 1.5815428
• 摩尔折射率: 86.935 cm^3
• 极化性: 33.214676 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.6
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4