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

• ChemBase编号: 485731
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncn[nH]2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H24N8O/c1-22-13(10-23-6-2-3-7-23)19-21-15(22)12-4-8-24(9-5-12)16(25)14-17-11-18-20-14/h11-12H,2-10H2,1H3,(H,17,18,20)
• InChIKey: KQGKVNDMHGJDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.1090326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3598652
• LogD (pH = 7.4): -2.0136125
• Log P: -1.8892018
• 摩尔折射率: 96.9838 cm^3
• 极化性: 34.93685 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.19
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4