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

• ChemBase编号: 480477
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2c(cc(n2)C)N)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1nc(cc1N)C)C
• InChI: InChI=1S/C17H28N8O/c1-12-9-14(18)25(21-12)11-16(26)24-7-5-13(6-8-24)17-20-19-15(23(17)4)10-22(2)3/h9,13H,5-8,10-11,18H2,1-4H3
• InChIKey: FFZIWEJMPXOOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-[2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5984218
• LogD (pH = 7.4): -1.5883161
• Log P: -1.5366815
• 摩尔折射率: 113.3811 cm^3
• 极化性: 37.774715 Å^3
• 极化表面积: 98.1 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: -0.43
• LOG S: -2.77
• 极化表面积: 98.1 Å^2
• 可自由旋转的化学键: 5