4-ethyl-3-(piperidin-3-yl)-1-(quinolin-8-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 433753
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(nn(c1=O)Cc1c2ncccc2ccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cccc2c1nccc2)C1CCCNC1
• InChI: InChI=1S/C19H23N5O/c1-2-23-18(15-9-4-10-20-12-15)22-24(19(23)25)13-16-7-3-6-14-8-5-11-21-17(14)16/h3,5-8,11,15,20H,2,4,9-10,12-13H2,1H3
• InChIKey: YUTROWVEWPIYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-(quinolin-8-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-3-yl)-2-(quinolin-8-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-piperidin-3-yl-2-(quinolin-8-ylmethyl)-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): -0.7526274
• LogD (pH = 7.4): 0.5014304
• Log P: 2.3859148
• 摩尔折射率: 96.5191 cm^3
• 极化性: 38.503613 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.01
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4