1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 711388
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ncc2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-15(4-7-20-26)18(27)25-9-5-14(6-10-25)17-22-21-16(23(17)2)12-24-11-8-19-13-24/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3
• InChIKey: PPNSFFQSPHJEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-ethylpyrazole-3-carbonyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.1092187
• LogD (pH = 7.4): -0.6444354
• Log P: -0.58372575
• 摩尔折射率: 114.555 cm^3
• 极化性: 37.571175 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: -1.65
• LOG S: -1.79
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5