1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{3-[(4-methylphenyl)sulfanyl]propyl}urea

• ChemBase编号: 600328
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)Nc1cccn2c1nc(n2)C)C
• InChI: InChI=1S/C19H23N5OS/c1-14-7-9-16(10-8-14)26-13-5-11-23(3)19(25)21-17-6-4-12-24-18(17)20-15(2)22-24/h4,6-10,12H,5,11,13H2,1-3H3,(H,21,25)
• InChIKey: KNPKXJNJGVPHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{3-[(4-methylphenyl)sulfanyl]propyl}urea
• IUPAC传统名: 1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{3-[(4-methylphenyl)sulfanyl]propyl}urea
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.129866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2348905
• LogD (pH = 7.4): 4.234955
• Log P: 4.2350345
• 摩尔折射率: 119.5129 cm^3
• 极化性: 40.101116 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6