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

• ChemBase编号: 771284
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C19H32N6O/c1-22(2)13-17-20-21-19(25(17)16-5-6-16)15-7-11-24(12-8-15)18(26)14-23-9-3-4-10-23/h15-16H,3-14H2,1-2H3
• InChIKey: OYFDXYVTRBWXJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.820249
• LogD (pH = 7.4): -1.0713298
• Log P: -0.2679912
• 摩尔折射率: 104.6148 cm^3
• 极化性: 39.56604 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6