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

• ChemBase编号: 623739
• 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(sc1)CC)CC
• Canonical SMILES: CCc1scc(n1)Cn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C16H25N5OS/c1-3-15-18-13(11-23-15)10-21-16(22)20(4-2)14(19-21)9-12-5-7-17-8-6-12/h11-12,17H,3-10H2,1-2H3
• InChIKey: MCVUVJYKKKQHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(2-ethyl-1,3-thiazol-4-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): -1.4136137
• LogD (pH = 7.4): -0.9498386
• Log P: 1.8248194
• 摩尔折射率: 91.0807 cm^3
• 极化性: 35.126675 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: 1.84
• LOG S: -3.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6