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

• ChemBase编号: 839758
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(Cn3nccc3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-2-26-18(22-23-20(26)28)16-7-11-24(12-8-16)19(27)17-6-3-5-15(13-17)14-25-10-4-9-21-25/h3-6,9-10,13,16H,2,7-8,11-12,14H2,1H3,(H,23,28)
• InChIKey: DBDHWZJEEPGIFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7405267
• LogD (pH = 7.4): 1.74034
• Log P: 1.7406534
• 摩尔折射率: 116.9949 cm^3
• 极化性: 39.53801 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.45
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5