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

• ChemBase编号: 854883
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2C(=O)CCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1CCCC1=O)CN(C)C
• InChI: InChI=1S/C18H30N6O2/c1-4-24-15(12-21(2)3)19-20-18(24)14-7-10-22(11-8-14)17(26)13-23-9-5-6-16(23)25/h14H,4-13H2,1-3H3
• InChIKey: HQOYYZPUDZUDRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478878
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3632407
• LogD (pH = 7.4): -1.3794603
• Log P: -1.328648
• 摩尔折射率: 101.7777 cm^3
• 极化性: 38.16452 Å^3
• 极化表面积: 74.57 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: -0.31
• LOG S: -2.89
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6