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

• ChemBase编号: 552249
• 分子式: C20H18N4S
• 平均质量: 346.44872
• 单一同位素质量: 346.1252176
• SMILES: n1n(ccc1c1cc(c2c(ccnc2)C)ccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cn1ccc(n1)c1cccc(c1)c1cnccc1C
• InChI: InChI=1S/C20H18N4S/c1-14-6-8-21-11-19(14)16-4-3-5-17(10-16)20-7-9-24(23-20)12-18-13-25-15(2)22-18/h3-11,13H,12H2,1-2H3
• InChIKey: FCJMJWSJFWKAHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6888838
• LogD (pH = 7.4): 3.9596055
• Log P: 3.9649584
• 摩尔折射率: 111.4856 cm^3
• 极化性: 40.838585 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.76
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4