4-methyl-2-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 482400
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C17H21N5OS/c1-11(2)17-19-12(3)15(24-17)16(23)18-9-6-8-14-21-20-13-7-4-5-10-22(13)14/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,18,23)
• InChIKey: ZNDXQYBKWXXYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.873019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4856383
• LogD (pH = 7.4): 1.4859133
• Log P: 1.4859169
• 摩尔折射率: 96.7478 cm^3
• 极化性: 35.382126 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6