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

• ChemBase编号: 692318
• 分子式: C17H28N10O
• 平均质量: 388.47062
• 单一同位素质量: 388.24475557
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nncn2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1nncn1
• InChI: InChI=1S/C17H28N10O/c1-23-7-9-25(10-8-23)11-15-20-21-17(24(15)2)14-3-5-26(6-4-14)16(28)12-27-19-13-18-22-27/h13-14H,3-12H2,1-2H3
• InChIKey: GJHHKALMJJMPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 1-methyl-4-({4-methyl-5-[1-(2H-tetrazol-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -3.9170542
• LogD (pH = 7.4): -2.1829786
• Log P: -1.6260387
• 摩尔折射率: 119.1497 cm^3
• 极化性: 39.48773 Å^3
• 极化表面积: 101.1 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: 8
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.74
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 5