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

• ChemBase编号: 712282
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(c(s1)C)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C16H25N5OS/c1-4-20-14(9-13-5-7-17-8-6-13)19-21(16(20)22)10-15-18-11(2)12(3)23-15/h13,17H,4-10H2,1-3H3
• InChIKey: KVJFIFTZXGUNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-ethyl-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• LOG S: -2.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.94

JChem

• 摩尔折射率: 91.5101 cm^3
• 极化性: 35.048832 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4667783
• LogD (pH = 7.4): -1.0044943
• Log P: 1.7701443