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

• ChemBase编号: 656271
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)COc2cnccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)COc2cccnc2)nn(c1=O)C
• InChI: InChI=1S/C18H25N5O3/c1-3-23-16(20-21(2)18(23)25)11-14-6-9-22(10-7-14)17(24)13-26-15-5-4-8-19-12-15/h4-5,8,12,14H,3,6-7,9-11,13H2,1-2H3
• InChIKey: RWXSTCCLMFIVOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.583935
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3799946
• LogD (pH = 7.4): 0.44474614
• Log P: 0.44565445
• 摩尔折射率: 96.0854 cm^3
• 极化性: 36.919147 Å^3
• 极化表面积: 78.34 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.42
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6