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

• ChemBase编号: 482899
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN(C(=O)Nc1scnn1)C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN(C(=O)Nc1nncs1)C
• InChI: InChI=1S/C14H15N5OS/c1-9-3-4-12-11(5-9)10(6-15-12)7-19(2)14(20)17-13-18-16-8-21-13/h3-6,8,15H,7H2,1-2H3,(H,17,18,20)
• InChIKey: NTFOZOMAFJQGCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.205059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.120707
• LogD (pH = 7.4): 2.1200695
• Log P: 2.1207154
• 摩尔折射率: 84.9359 cm^3
• 极化性: 31.670326 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.89
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3