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

• ChemBase编号: 730139
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nns2)C(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C16H24N6O2S/c1-5-22-14(18-20(4)16(22)24)11-6-8-21(9-7-11)15(23)13-12(10(2)3)17-19-25-13/h10-11H,5-9H2,1-4H3
• InChIKey: YIVVAQVMJLHUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-4-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9080654
• LogD (pH = 7.4): 1.9080656
• Log P: 1.9080656
• 摩尔折射率: 96.2506 cm^3
• 极化性: 35.704193 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.42
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4