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

• ChemBase编号: 820322
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C(=O)CCN
• InChI: InChI=1S/C17H27N7O/c1-3-24-15(12-23-11-8-19-13(23)2)20-21-17(24)14-5-9-22(10-6-14)16(25)4-7-18/h8,11,14H,3-7,9-10,12,18H2,1-2H3
• InChIKey: VXNKBSBPNFOXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2889476
• LogD (pH = 7.4): -3.2834303
• Log P: -1.3498137
• 摩尔折射率: 97.6034 cm^3
• 极化性: 36.559547 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.52
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6