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

• ChemBase编号: 724238
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: s1c(nnc1NC(=O)NCc1n2c(nn1)CCCC2)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H19N7OS/c1-11-6-2-3-7-12(11)15-22-23-17(26-15)19-16(25)18-10-14-21-20-13-8-4-5-9-24(13)14/h2-3,6-7H,4-5,8-10H2,1H3,(H2,18,19,23,25)
• InChIKey: GJBJBTNTCVOTJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.306954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8352158
• LogD (pH = 7.4): 1.835089
• Log P: 1.8356048
• 摩尔折射率: 113.386 cm^3
• 极化性: 37.36493 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: 1.46
• LOG S: -3.14
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4