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

• ChemBase编号: 556026
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cc(ncc2)CCC)CC1)C)CC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H29N5O2/c1-4-6-17-14-16(7-10-21-17)19(26)24-11-8-15(9-12-24)13-18-22-23(3)20(27)25(18)5-2/h7,10,14-15H,4-6,8-9,11-13H2,1-3H3
• InChIKey: WODABOICBJPXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(2-propylpyridine-4-carbonyl)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-propylpyridine-4-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(2-propylisonicotinoyl)piperidin-4-yl]methyl}-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: 0
• LogD (pH = 5.5): 2.0500493
• LogD (pH = 7.4): 2.0592809
• Log P: 2.0594
• 摩尔折射率: 104.6132 cm^3
• 极化性: 39.599224 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6