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

• ChemBase编号: 429552
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nn(cc2)CC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-25-9-6-14(22-25)17(27)24-7-4-13(5-8-24)16-21-20-15(23(16)2)10-26-12-18-11-19-26/h6,9,11-13H,3-5,7-8,10H2,1-2H3
• InChIKey: REGCBNWEEXCSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.48211727
• LogD (pH = 7.4): -0.48174688
• Log P: -0.48174214
• 摩尔折射率: 124.5315 cm^3
• 极化性: 36.722652 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -2.31
• LOG S: -1.23
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 5