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

• ChemBase编号: 605532
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cn(nc2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnn(c1)CC)Cn1cccn1
• InChI: InChI=1S/C19H26N8O/c1-3-25-13-16(12-21-25)19(28)24-10-6-15(7-11-24)18-23-22-17(27(18)4-2)14-26-9-5-8-20-26/h5,8-9,12-13,15H,3-4,6-7,10-11,14H2,1-2H3
• InChIKey: UXEMJALCJPEXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-ethylpyrazole-4-carbonyl)piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-ethyl-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): 0.17544083
• LogD (pH = 7.4): 0.17573142
• Log P: 0.17573513
• 摩尔折射率: 130.478 cm^3
• 极化性: 39.396374 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.19
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6