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

• ChemBase编号: 393390
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: n1(c(nn(c1=O)Cc1sc(cc1)Cl)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc(s1)Cl)C1CCCNC1
• InChI: InChI=1S/C14H19ClN4OS/c1-2-18-13(10-4-3-7-16-8-10)17-19(14(18)20)9-11-5-6-12(15)21-11/h5-6,10,16H,2-4,7-9H2,1H3
• InChIKey: IEMFAGDQRDZUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(5-chlorothiophen-2-yl)methyl]-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(5-chloro-2-thienyl)methyl]-4-ethyl-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22443448
• LogD (pH = 7.4): 1.0267347
• Log P: 2.9111822
• 摩尔折射率: 83.4524 cm^3
• 极化性: 32.519447 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.32
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4