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

• ChemBase编号: 341660
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H30N8O/c1-23-8-10-26(11-9-23)14-17-21-22-18(25(17)3)15-4-6-27(7-5-15)19(28)16-12-20-24(2)13-16/h12-13,15H,4-11,14H2,1-3H3
• InChIKey: YABWYYKYNSDTIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1927269
• LogD (pH = 7.4): -1.4586376
• Log P: -0.90169764
• 摩尔折射率: 122.0576 cm^3
• 极化性: 40.901684 Å^3
• 极化表面积: 75.32 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: 0
• Log P: -1.63
• LOG S: -1.94
• 极化表面积: 75.32 Å^2
• 可自由旋转的化学键: 4