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

• ChemBase编号: 842807
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1c2ncccc2ccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc2c1nccc2
• InChI: InChI=1S/C20H25N5O/c1-2-24-18(13-15-8-11-21-12-9-15)23-25(20(24)26)14-17-6-3-5-16-7-4-10-22-19(16)17/h3-7,10,15,21H,2,8-9,11-14H2,1H3
• InChIKey: PXBQNFQBMSOMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-ylmethyl)-1-(quinolin-8-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-ylmethyl)-2-(quinolin-8-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(piperidin-4-ylmethyl)-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): -0.8158799
• LogD (pH = 7.4): -0.35599896
• Log P: 2.418609
• 摩尔折射率: 101.2482 cm^3
• 极化性: 40.34817 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: 2.13
• LOG S: -3.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5