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

• ChemBase编号: 589124
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN2CCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CCN1CCCC1)C
• InChI: InChI=1S/C20H34N6O/c1-23(2)15-18-21-22-20(26(18)17-5-6-17)16-7-13-25(14-8-16)19(27)9-12-24-10-3-4-11-24/h16-17H,3-15H2,1-2H3
• InChIKey: JGIFPJIEGLZDCF-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)-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(pyrrolidin-1-yl)propan-1-one
• 别名: ({4-cyclopropyl-5-[1-(3-pyrrolidin-1-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): -4.428854
• LogD (pH = 7.4): -2.1166189
• Log P: -0.030978462
• 摩尔折射率: 109.3142 cm^3
• 极化性: 41.405598 Å^3
• 极化表面积: 57.5 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: 0.46
• LOG S: -2.32
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7