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

• ChemBase编号: 640410
• 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)c2nn(cc2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)CC)Cn1cccn1
• InChI: InChI=1S/C19H26N8O/c1-3-25-13-8-16(23-25)19(28)24-11-6-15(7-12-24)18-22-21-17(27(18)4-2)14-26-10-5-9-20-26/h5,8-10,13,15H,3-4,6-7,11-12,14H2,1-2H3
• InChIKey: PRMVHNAFAXWVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-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-3-carbonyl)piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-3-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): 0.5613028
• LogD (pH = 7.4): 0.5615819
• Log P: 0.5615854
• 摩尔折射率: 130.106 cm^3
• 极化性: 39.400364 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: -0.75
• LOG S: -2.66
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6