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

• ChemBase编号: 516020
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N5O2S/c1-10(2)17-20-11(3)14(25-17)16(23)19-8-6-13-21-15(22-24-13)12-5-4-7-18-9-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,23)
• InChIKey: ANLFSFNNGFPEBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.357766
• LogD (pH = 7.4): 2.363536
• Log P: 2.3636103
• 摩尔折射率: 105.7685 cm^3
• 极化性: 35.977867 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.84
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6