2,5-dimethyl-3-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase编号: 419945
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: n1n(Cc2c(ncs2)C)ccc1c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)Cc1scnc1C)C
• InChI: InChI=1S/C20H19N5S/c1-13-10-21-15(3)20(23-13)17-6-4-5-16(9-17)18-7-8-25(24-18)11-19-14(2)22-12-26-19/h4-10,12H,11H2,1-3H3
• InChIKey: XXRLQQUDCLKLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2,5-dimethyl-3-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9409213
• LogD (pH = 7.4): 2.941718
• Log P: 2.941728
• 摩尔折射率: 113.5556 cm^3
• 极化性: 41.68848 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4