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

• ChemBase编号: 547166
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)CN1CCCC1=O
• InChI: InChI=1S/C17H24N8O2/c1-22-14(9-25-12-18-11-19-25)20-21-17(22)13-4-7-23(8-5-13)16(27)10-24-6-2-3-15(24)26/h11-13H,2-10H2,1H3
• InChIKey: CWIOXQRXDKKZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.161413
• LogD (pH = 7.4): -2.161044
• Log P: -2.161039
• 摩尔折射率: 111.1765 cm^3
• 极化性: 36.63841 Å^3
• 极化表面积: 102.04 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: 6
• 质子供体: 0
• Log P: -1.77
• LOG S: -1.71
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5