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

• ChemBase编号: 721486
• 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)C(N)(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(N)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H27N7O/c1-4-24-14(11-22-10-7-19-12-22)20-21-15(24)13-5-8-23(9-6-13)16(25)17(2,3)18/h7,10,12-13H,4-6,8-9,11,18H2,1-3H3
• InChIKey: SJHPKMINKKDTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[4-ethyl-5-(1H-imidazol-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-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{4-[4-ethyl-5-(1H-imidazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.014377
• LogD (pH = 7.4): -2.0221689
• Log P: -0.708361
• 摩尔折射率: 97.6705 cm^3
• 极化性: 36.635242 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.89
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5