3-methyl-1-propyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 647240
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-9-23-10-14(12(2)22-23)16(24)20-8-5-13-11-25-17(21-13)15-18-6-4-7-19-15/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,20,24)
• InChIKey: AKHRDHDCDUIMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.492424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8519297
• LogD (pH = 7.4): 1.8520634
• Log P: 1.8520654
• 摩尔折射率: 128.8396 cm^3
• 极化性: 36.12057 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7