1-methyl-3-(propan-2-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 763164
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H20N6OS/c1-11(2)13-8-15(23(3)22-13)16(24)20-5-4-12-10-25-17(21-12)14-9-18-6-7-19-14/h6-11H,4-5H2,1-3H3,(H,20,24)
• InChIKey: RHFVAMQSXAAKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4472642
• LogD (pH = 7.4): 1.4473408
• Log P: 1.4473419
• 摩尔折射率: 117.0209 cm^3
• 极化性: 36.764355 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6