1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pentane-1,2-dione

• ChemBase编号: 330054
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C(=O)CCC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCCC(=O)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H26N6O2/c1-3-6-15(25)18(26)22-11-7-14(8-12-22)17-21-20-16(24(17)4-2)13-23-10-5-9-19-23/h5,9-10,14H,3-4,6-8,11-13H2,1-2H3
• InChIKey: QMLDRBLTGWBDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pentane-1,2-dione
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pentane-1,2-dione
• 别名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-oxopentan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.31

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.968946
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97093546
• LogD (pH = 7.4): 0.9712133
• Log P: 0.97121686
• 摩尔折射率: 110.7294 cm^3
• 极化性: 37.04017 Å^3
• 极化表面积: 85.91 Å^2