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

• ChemBase编号: 530128
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2n(c3nccs3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H24N6OS/c1-3-23-16(20-21(2)18(23)25)14-6-4-9-22(12-14)13-15-7-5-10-24(15)17-19-8-11-26-17/h5,7-8,10-11,14H,3-4,6,9,12-13H2,1-2H3
• InChIKey: JJHCBMWSBOOFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-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): 0.8951162
• LogD (pH = 7.4): 2.5104785
• Log P: 2.8358705
• 摩尔折射率: 112.2041 cm^3
• 极化性: 38.836243 Å^3
• 极化表面积: 56.97 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: 0
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 5