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

• ChemBase编号: 608921
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: c1(n(c(nn1)C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1)Cn1cccn1
• InChI: InChI=1S/C20H24N8O/c1-26-19(14-28-10-2-8-22-28)24-25-20(26)15-6-11-27(12-7-15)13-16-3-4-18(29-16)17-5-9-21-23-17/h2-5,8-10,15H,6-7,11-14H2,1H3,(H,21,23)
• InChIKey: JNBVGWAITWQYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.207288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8477907
• LogD (pH = 7.4): -0.08975466
• Log P: 0.99517095
• 摩尔折射率: 122.4683 cm^3
• 极化性: 42.185833 Å^3
• 极化表面积: 93.59 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.98
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 6