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

• ChemBase编号: 692185
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nnc(s1)C)Cc1ccccc1
• Canonical SMILES: Cc1nnc(s1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H22N6OS/c1-13-20-21-16(26-13)12-24-18(25)23(11-14-5-3-2-4-6-14)17(22-24)15-7-9-19-10-8-15/h2-6,15,19H,7-12H2,1H3
• InChIKey: KJAVSGZZRKPPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-5-piperidin-4-yl-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: 1
• LogD (pH = 5.5): -1.8108484
• LogD (pH = 7.4): -1.1574477
• Log P: 1.411295
• 摩尔折射率: 101.7147 cm^3
• 极化性: 38.33599 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.14
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5