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

• ChemBase编号: 840798
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2C(=O)CCC2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CN1CCCC1=O
• InChI: InChI=1S/C19H27N7O2/c1-14-20-7-11-25(14)12-16-21-22-19(23(16)2)15-5-9-24(10-6-15)18(28)13-26-8-3-4-17(26)27/h7,11,15H,3-6,8-10,12-13H2,1-2H3
• InChIKey: RSIOGBMFIWKQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
• 别名: 1-[2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -2.6792023
• LogD (pH = 7.4): -1.8964118
• Log P: -1.6741087
• 摩尔折射率: 105.3912 cm^3
• 极化性: 39.240723 Å^3
• 极化表面积: 89.15 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: 5
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.43
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5