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

• ChemBase编号: 428237
• 分子式: C19H25N9O
• 平均质量: 395.4615
• 单一同位素质量: 395.21820647
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCc2nccnc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCc1cnccn1)Cn1cncn1
• InChI: InChI=1S/C19H25N9O/c1-2-28-17(12-27-14-21-13-23-27)24-25-19(28)15-5-9-26(10-6-15)18(29)4-3-16-11-20-7-8-22-16/h7-8,11,13-15H,2-6,9-10,12H2,1H3
• InChIKey: UJELFAPJIYRHLY-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-(pyrazin-2-yl)propan-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-(pyrazin-2-yl)propan-1-one
• 别名: 2-(3-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4325178
• LogD (pH = 7.4): -1.432152
• Log P: -1.4321474
• 摩尔折射率: 119.9149 cm^3
• 极化性: 40.21789 Å^3
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.5
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 7