2-methoxy-3-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase编号: 646596
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1n(ccc1c1cc(c2c(nccn2)OC)ccc1)Cc1nc(sc1)C
• Canonical SMILES: COc1nccnc1c1cccc(c1)c1ccn(n1)Cc1csc(n1)C
• InChI: InChI=1S/C19H17N5OS/c1-13-22-16(12-26-13)11-24-9-6-17(23-24)14-4-3-5-15(10-14)18-19(25-2)21-8-7-20-18/h3-10,12H,11H2,1-2H3
• InChIKey: GZVMYNRZKXLKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2-methoxy-3-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-methoxy-3-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0554428
• LogD (pH = 7.4): 3.0564878
• Log P: 3.0565012
• 摩尔折射率: 110.6922 cm^3
• 极化性: 40.66047 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5