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

• ChemBase编号: 375643
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2ccncc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCc1ccncc1)CN(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-26-18(15-24(2)3)22-23-20(26)17-9-13-25(14-10-17)19(27)6-5-16-7-11-21-12-8-16/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3
• InChIKey: MLFZLOOKKTUIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• 别名: ({4-ethyl-5-[1-(3-pyridin-4-ylpropanoyl)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): -0.76396614
• LogD (pH = 7.4): 0.33463898
• Log P: 0.3871923
• 摩尔折射率: 108.3482 cm^3
• 极化性: 40.82076 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7