1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,2-dione

• ChemBase编号: 361808
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)C(=O)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)C(=O)C
• InChI: InChI=1S/C17H27N5O2/c1-3-22-15(12-20-8-4-5-9-20)18-19-16(22)14-6-10-21(11-7-14)17(24)13(2)23/h14H,3-12H2,1-2H3
• InChIKey: MCMLFOCYLPYAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,2-dione
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,2-dione
• 别名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-oxoacetone

理论计算性质

JChem

• Acid pKa: 18.75778
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5279443
• LogD (pH = 7.4): -0.136683
• Log P: 0.0209734
• 摩尔折射率: 94.0692 cm^3
• 极化性: 35.18003 Å^3
• 极化表面积: 71.33 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: -0.25
• LOG S: -2.73
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5