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

• ChemBase编号: 754899
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCCC2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C16H24N8O/c1-21-14(10-24-12-17-11-18-24)19-20-15(21)13-4-8-23(9-5-13)16(25)22-6-2-3-7-22/h11-13H,2-10H2,1H3
• InChIKey: LQNHNXVQWVDFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.987205
• LogD (pH = 7.4): -0.9868356
• Log P: -0.98683083
• 摩尔折射率: 106.5921 cm^3
• 极化性: 34.682503 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.69
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 3