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

• ChemBase编号: 758092
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2n[nH]c3c2cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-2-24-17(21-22-18(24)26)12-7-9-23(10-8-12)16(25)11-15-13-5-3-4-6-14(13)19-20-15/h3-6,12H,2,7-11H2,1H3,(H,19,20)(H,22,26)
• InChIKey: DAORQCQNPXJSAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.48326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2773861
• LogD (pH = 7.4): 1.2770652
• Log P: 1.2773978
• 摩尔折射率: 97.1734 cm^3
• 极化性: 37.72333 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4