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

• ChemBase编号: 756944
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ncccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C16H23N5O/c1-2-21-15(18-19-16(21)22)11-13-6-9-20(10-7-13)12-14-5-3-4-8-17-14/h3-5,8,13H,2,6-7,9-12H2,1H3,(H,19,22)
• InChIKey: SKLYVCGUBNUHQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96916956
• LogD (pH = 7.4): 0.75517154
• Log P: 1.2841254
• 摩尔折射率: 85.0458 cm^3
• 极化性: 32.82679 Å^3
• 极化表面积: 60.83 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: -0.44
• LOG S: -1.03
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5