1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 404221
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: s1c(nnc1NC(=O)NC(c1ncnn1C)CC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1nnc(s1)c1ccccc1C)C
• InChI: InChI=1S/C18H23N7OS/c1-11(2)9-14(15-19-10-20-25(15)4)21-17(26)22-18-24-23-16(27-18)13-8-6-5-7-12(13)3/h5-8,10-11,14H,9H2,1-4H3,(H2,21,22,24,26)
• InChIKey: LTKPALDCXRNPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.300737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.460381
• LogD (pH = 7.4): 3.45991
• Log P: 3.4604287
• 摩尔折射率: 129.6263 cm^3
• 极化性: 39.98518 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.68
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6