N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 348131
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(sc1)c1cnccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N5OS/c1-13-17(14(2)24(3)23-13)6-7-18(25)21-10-8-16-12-26-19(22-16)15-5-4-9-20-11-15/h4-5,9,11-12H,6-8,10H2,1-3H3,(H,21,25)
• InChIKey: XYZZTJWJHKHEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.288851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7253559
• LogD (pH = 7.4): 1.7397499
• Log P: 1.7399361
• 摩尔折射率: 124.273 cm^3
• 极化性: 39.589916 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7