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

• ChemBase编号: 676083
• 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)c2n(ncc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccnn1C)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-26-15(10-25-12-18-11-20-25)21-22-16(26)13-5-8-24(9-6-13)17(27)14-4-7-19-23(14)2/h4,7,11-13H,3,5-6,8-10H2,1-2H3
• InChIKey: LPZLYXUUPQJPNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94797206
• LogD (pH = 7.4): -0.94759613
• Log P: -0.94759136
• 摩尔折射率: 124.781 cm^3
• 极化性: 36.72023 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