1-methyl-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 660452
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: s1c(NC(=O)N(Cc2cnccc2)C)nnc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)NC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H17N5OS/c1-12-5-7-14(8-6-12)15-20-21-16(24-15)19-17(23)22(2)11-13-4-3-9-18-10-13/h3-10H,11H2,1-2H3,(H,19,21,23)
• InChIKey: RFXWVTODPSTOJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.275958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7568033
• LogD (pH = 7.4): 2.8274934
• Log P: 2.8290513
• 摩尔折射率: 106.7941 cm^3
• 极化性: 35.848957 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.38
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4