1-methyl-4-({4-methyl-5-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

• ChemBase编号: 538280
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]cc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C19H29N7O/c1-23-9-11-25(12-10-23)14-17-21-22-18(24(17)2)15-4-7-26(8-5-15)19(27)16-3-6-20-13-16/h3,6,13,15,20H,4-5,7-12,14H2,1-2H3
• InChIKey: HWCUQOIULOMNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-methyl-5-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({4-methyl-5-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.708229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5406892
• LogD (pH = 7.4): -0.8066134
• Log P: -0.24967356
• 摩尔折射率: 107.913 cm^3
• 极化性: 40.022896 Å^3
• 极化表面积: 73.29 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: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.97
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4