3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase编号: 825867
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H20N6OS/c1-10(16-20-12-6-3-4-8-14(12)25-16)18-17(24)21-13-7-5-9-23-15(13)19-11(2)22-23/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,18,21,24)
• InChIKey: KLAMABGZQRAACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.174107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.562304
• LogD (pH = 7.4): 3.562729
• Log P: 3.562806
• 摩尔折射率: 108.4509 cm^3
• 极化性: 35.91342 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.26
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3