4-ethyl-3-(piperidin-4-ylmethyl)-1-(pyridin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 686022
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1ncccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1ccccn1
• InChI: InChI=1S/C16H23N5O/c1-2-20-15(11-13-6-9-17-10-7-13)19-21(16(20)22)12-14-5-3-4-8-18-14/h3-5,8,13,17H,2,6-7,9-12H2,1H3
• InChIKey: FHYOBPDBMOZSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-ylmethyl)-1-(pyridin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(4-piperidinylmethyl)-2-(2-pyridinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1083918
• LogD (pH = 7.4): -1.6498371
• Log P: 1.1247536
• 摩尔折射率: 84.6478 cm^3
• 极化性: 32.82652 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: -0.73
• LOG S: -0.79
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5