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

• ChemBase编号: 651339
• 分子式: C19H14N6S
• 平均质量: 358.41966
• 单一同位素质量: 358.10006548
• SMILES: n1n(Cc2nc(cs2)C)ccc1c1cc(c2c(C#N)nccn2)ccc1
• Canonical SMILES: N#Cc1nccnc1c1cccc(c1)c1ccn(n1)Cc1scc(n1)C
• InChI: InChI=1S/C19H14N6S/c1-13-12-26-18(23-13)11-25-8-5-16(24-25)14-3-2-4-15(9-14)19-17(10-20)21-6-7-22-19/h2-9,12H,11H2,1H3
• InChIKey: FXRYUUJFOLTFTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8609204
• LogD (pH = 7.4): 2.8616521
• Log P: 2.8616614
• 摩尔折射率: 109.2651 cm^3
• 极化性: 39.982567 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.07
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4