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

• ChemBase编号: 521768
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2cnccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)Cc1cccnc1
• InChI: InChI=1S/C18H22N8O/c1-24-16(11-26-13-20-12-21-26)22-23-18(24)15-4-7-25(8-5-15)17(27)9-14-3-2-6-19-10-14/h2-3,6,10,12-13,15H,4-5,7-9,11H2,1H3
• InChIKey: JULQFQCLVBOIFB-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}-2-(pyridin-3-yl)ethan-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}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9711754
• LogD (pH = 7.4): -0.8909191
• Log P: -0.8897675
• 摩尔折射率: 113.146 cm^3
• 极化性: 37.41334 Å^3
• 极化表面积: 94.62 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: -1.07
• LOG S: -0.97
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5