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

• ChemBase编号: 746696
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1ncsc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cscn1
• InChI: InChI=1S/C14H21N5OS/c1-2-18-13(7-11-3-5-15-6-4-11)17-19(14(18)20)8-12-9-21-10-16-12/h9-11,15H,2-8H2,1H3
• InChIKey: HQNOMYLDLWQMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(4-piperidinylmethyl)-2-(1,3-thiazol-4-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): -2.2316422
• LogD (pH = 7.4): -1.7733684
• Log P: 1.0012188
• 摩尔折射率: 82.0131 cm^3
• 极化性: 31.53773 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: -1.01
• LOG S: -1.89
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5