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

• ChemBase编号: 522612
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CCc2nc3c([nH]2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6O2/c1-2-26-18(23-24-20(26)28)13-14-9-11-25(12-10-14)19(27)8-7-17-21-15-5-3-4-6-16(15)22-17/h3-6,14H,2,7-13H2,1H3,(H,21,22)(H,24,28)
• InChIKey: LYIUAINIODEQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.496781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1198258
• LogD (pH = 7.4): 1.3492167
• Log P: 1.3535244
• 摩尔折射率: 105.0423 cm^3
• 极化性: 41.4077 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.97
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 6