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

• ChemBase编号: 450333
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCc2cnccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)CCc1cccnc1
• InChI: InChI=1S/C19H24N8O/c1-25-17(12-27-14-21-13-22-27)23-24-19(25)16-6-9-26(10-7-16)18(28)5-4-15-3-2-8-20-11-15/h2-3,8,11,13-14,16H,4-7,9-10,12H2,1H3
• InChIKey: RGWVOOGLAAMOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.53748447
• LogD (pH = 7.4): -0.44652578
• Log P: -0.44519886
• 摩尔折射率: 117.747 cm^3
• 极化性: 39.24834 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -1.5
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6