1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one

• ChemBase编号: 626152
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCO)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)CCO
• InChI: InChI=1S/C15H23N7O2/c1-2-22-13(9-21-11-16-10-17-21)18-19-15(22)12-3-6-20(7-4-12)14(24)5-8-23/h10-12,23H,2-9H2,1H3
• InChIKey: WRMQLARWVGHTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7302282
• LogD (pH = 7.4): -1.7298669
• Log P: -1.7298623
• 摩尔折射率: 101.7312 cm^3
• 极化性: 33.07458 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.75
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6