4-ethyl-1-[(4-methoxypyridin-2-yl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 517900
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1(c(nn(c1=O)Cc1nccc(c1)OC)C1CNCCC1)CC
• Canonical SMILES: COc1ccnc(c1)Cn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C16H23N5O2/c1-3-20-15(12-5-4-7-17-10-12)19-21(16(20)22)11-13-9-14(23-2)6-8-18-13/h6,8-9,12,17H,3-5,7,10-11H2,1-2H3
• InChIKey: PBJUUSIDYPFDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.240152
• LogD (pH = 7.4): -0.9505732
• Log P: 0.93438834
• 摩尔折射率: 86.3819 cm^3
• 极化性: 33.516384 Å^3
• 极化表面积: 70.06 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.24
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5