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

• ChemBase编号: 722544
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CN(C(=O)Cn2nccc2C)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)Cn1nccc1C
• InChI: InChI=1S/C18H24N8O/c1-14-6-8-20-26(14)13-17(27)24-9-3-5-15(11-24)18-22-21-16(23(18)2)12-25-10-4-7-19-25/h4,6-8,10,15H,3,5,9,11-13H2,1-2H3
• InChIKey: UDLDRSQZYLDXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36261812
• LogD (pH = 7.4): -0.36201924
• Log P: -0.3620116
• 摩尔折射率: 124.8049 cm^3
• 极化性: 37.76862 Å^3
• 极化表面积: 86.66 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: 0.33
• LOG S: -3.48
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5