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

• ChemBase编号: 642400
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(sc1)c1ccccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N5OS/c1-2-24-18(12-15-8-10-21-11-9-15)23-25(20(24)26)13-17-14-27-19(22-17)16-6-4-3-5-7-16/h3-7,14-15,21H,2,8-13H2,1H3
• InChIKey: LFDSFUSIZHVKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(4-piperidinylmethyl)-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): -0.20655009
• LogD (pH = 7.4): 0.25140598
• Log P: 3.025989
• 摩尔折射率: 117.1147 cm^3
• 极化性: 41.773033 Å^3
• 极化表面积: 60.83 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: 1
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6