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

• ChemBase编号: 585151
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cn2ncc(c2)C)CCC1)C
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-14-8-20-26(9-14)12-17(27)25-6-3-4-15(10-25)18-22-21-16(23(18)2)11-24-7-5-19-13-24/h5,7-9,13,15H,3-4,6,10-12H2,1-2H3
• InChIKey: JVIQAHAUYDTWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89637935
• LogD (pH = 7.4): -0.43151626
• Log P: -0.37080556
• 摩尔折射率: 113.6445 cm^3
• 极化性: 37.775963 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: -0.04
• LOG S: -3.16
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5