1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 864112
• 分子式: C17H25N9
• 平均质量: 355.4407
• 单一同位素质量: 355.22329185
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(nn2C)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1nn(c(n1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C17H25N9/c1-13-19-15(24(3)22-13)11-25-9-5-14(6-10-25)17-21-20-16(23(17)2)12-26-8-4-7-18-26/h4,7-8,14H,5-6,9-12H2,1-3H3
• InChIKey: OXKWAZDSOGUZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-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): -1.2567987
• LogD (pH = 7.4): -0.13195278
• Log P: -0.05749453
• 摩尔折射率: 123.7772 cm^3
• 极化性: 37.029724 Å^3
• 极化表面积: 82.48 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: -0.11
• LOG S: -2.0
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 5