4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine

• ChemBase编号: 512284
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1c(c2nc(sc2)C)nn(c1C1CCN(C(=O)C2OCCC2)CC1)CC
• Canonical SMILES: CCn1nc(nc1C1CCN(CC1)C(=O)C1CCCO1)c1csc(n1)C
• InChI: InChI=1S/C18H25N5O2S/c1-3-23-17(20-16(21-23)14-11-26-12(2)19-14)13-6-8-22(9-7-13)18(24)15-5-4-10-25-15/h11,13,15H,3-10H2,1-2H3
• InChIKey: NOPKIPLXUDCGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-(oxolane-2-carbonyl)piperidine
• 别名: 4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.953098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8230107
• LogD (pH = 7.4): 1.823052
• Log P: 1.8230525
• 摩尔折射率: 121.7502 cm^3
• 极化性: 38.59332 Å^3
• 极化表面积: 73.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.73
• 极化表面积: 73.14 Å^2