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

• ChemBase编号: 452380
• 分子式: C18H27N9
• 平均质量: 369.46728
• 单一同位素质量: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nn(c2)CC)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1)C
• InChI: InChI=1S/C18H27N9/c1-4-26-10-16(14(2)23-26)9-25-7-5-15(6-8-25)18-22-21-17(24(18)3)11-27-13-19-12-20-27/h10,12-13,15H,4-9,11H2,1-3H3
• InChIKey: IJWWVWBMDGPCFA-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 5.5): -2.7330637
• LogD (pH = 7.4): -0.9582183
• Log P: -0.09281796
• 摩尔折射率: 129.1659 cm^3
• 极化性: 38.862213 Å^3
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: -0.33
• LOG S: -1.91
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0