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

• ChemBase编号: 431694
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1sc(nc1CC)C)CC
• Canonical SMILES: CCc1nc(sc1Cn1nc(n(c1=O)CC)CC1CCNCC1)C
• InChI: InChI=1S/C17H27N5OS/c1-4-14-15(24-12(3)19-14)11-22-17(23)21(5-2)16(20-22)10-13-6-8-18-9-7-13/h13,18H,4-11H2,1-3H3
• InChIKey: XLOBCUFDWPBUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-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): -1.2257075
• LogD (pH = 7.4): -0.7674301
• Log P: 2.007157
• 摩尔折射率: 95.9785 cm^3
• 极化性: 36.881844 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: 2.29
• LOG S: -3.7
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6