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

• ChemBase编号: 452911
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C(N)(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C16H26N8O/c1-4-24-13(9-23-11-18-10-19-23)20-21-14(24)12-5-7-22(8-6-12)15(25)16(2,3)17/h10-12H,4-9,17H2,1-3H3
• InChIKey: HWVCMAZQAYCGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.853141
• LogD (pH = 7.4): -2.3253298
• Log P: -1.0722266
• 摩尔折射率: 107.8965 cm^3
• 极化性: 35.772903 Å^3
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.34
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 5