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

• ChemBase编号: 698287
• 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)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H27N7O/c1-12-19-7-10-24(12)11-14-20-21-15(22(14)4)13-5-8-23(9-6-13)16(25)17(2,3)18/h7,10,13H,5-6,8-9,11,18H2,1-4H3
• InChIKey: PRKSATBNHVRORU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7277465
• LogD (pH = 7.4): -2.4175057
• Log P: -0.9421043
• 摩尔折射率: 97.3626 cm^3
• 极化性: 36.559734 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.51
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4