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

• ChemBase编号: 394076
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCN)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)CCN
• InChI: InChI=1S/C15H24N8O/c1-2-23-13(9-22-11-17-10-18-22)19-20-15(23)12-4-7-21(8-5-12)14(24)3-6-16/h10-12H,2-9,16H2,1H3
• InChIKey: DPKRSQOAUCKWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-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-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7711616
• LogD (pH = 7.4): -3.548063
• Log P: -1.8367441
• 摩尔折射率: 103.3887 cm^3
• 极化性: 33.94057 Å^3
• 极化表面积: 107.75 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: -1.34
• LOG S: -1.79
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 6