1-butyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 431496
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cccn2c1nc(n2)C)Cc1cscc1
• InChI: InChI=1S/C17H21N5OS/c1-3-4-8-21(11-14-7-10-24-12-14)17(23)19-15-6-5-9-22-16(15)18-13(2)20-22/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,19,23)
• InChIKey: QXJPWZPBPWSEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(thiophen-3-ylmethyl)urea
• 别名: N-butyl-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.09854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.051018
• LogD (pH = 7.4): 4.0510764
• Log P: 4.0511622
• 摩尔折射率: 108.3012 cm^3
• 极化性: 35.80208 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: 2.72
• LOG S: -4.03
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6