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

• ChemBase编号: 819581
• 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)CC1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-2-24-16(21-22-18(24)26)9-12-5-7-23(8-6-12)17(25)13-3-4-14-15(10-13)20-11-19-14/h3-4,10-12H,2,5-9H2,1H3,(H,19,20)(H,22,26)
• InChIKey: DOVXKJADPJYEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(1H-benzimidazol-5-ylcarbonyl)-4-piperidinyl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.492934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9681664
• LogD (pH = 7.4): 1.061479
• Log P: 1.0631799
• 摩尔折射率: 96.9645 cm^3
• 极化性: 37.518353 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: -1.1
• LOG S: -2.15
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4