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

• ChemBase编号: 736702
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc3c([nH]2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-2-24-17(21-22-18(24)25)11-13-7-9-23(10-8-13)12-16-19-14-5-3-4-6-15(14)20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,22,25)
• InChIKey: DJLWAZQEVNXTKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.473237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23258533
• LogD (pH = 7.4): 1.4108255
• Log P: 1.7797507
• 摩尔折射率: 95.9624 cm^3
• 极化性: 38.039318 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 1.01
• LOG S: -2.54
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5