1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 834753
• 分子式: C11H12F3N7OS
• 平均质量: 347.3194896
• 单一同位素质量: 347.0776137
• SMILES: c1(sc(nn1)NC(=O)NCc1n2c(nn1)CCCC2)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C11H12F3N7OS/c12-11(13,14)8-19-20-10(23-8)16-9(22)15-5-7-18-17-6-3-1-2-4-21(6)7/h1-5H2,(H2,15,16,20,22)
• InChIKey: DIPBPXJTRIVGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.2003355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55241597
• LogD (pH = 7.4): 0.5521487
• Log P: 0.5528065
• 摩尔折射率: 78.6941 cm^3
• 极化性: 26.941916 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 3