4-[(3-{3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl}-1H-pyrazol-1-yl)methyl]pyridine

• ChemBase编号: 429186
• 分子式: C24H19N5S
• 平均质量: 409.50616
• 单一同位素质量: 409.13611663
• SMILES: c1(nnc(s1)C)c1c(c2cc(c3nn(cc3)Cc3ccncc3)ccc2)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1cccc(c1)c1ccn(n1)Cc1ccncc1
• InChI: InChI=1S/C24H19N5S/c1-17-26-27-24(30-17)22-8-3-2-7-21(22)19-5-4-6-20(15-19)23-11-14-29(28-23)16-18-9-12-25-13-10-18/h2-15H,16H2,1H3
• InChIKey: VGVYGAFZVMURBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl}-1H-pyrazol-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(3-{3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl}pyrazol-1-yl)methyl]pyridine
• 别名: 4-({3-[2'-(5-methyl-1,3,4-thiadiazol-2-yl)-3-biphenylyl]-1H-pyrazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.328905
• LogD (pH = 7.4): 4.5080705
• Log P: 4.511089
• 摩尔折射率: 142.191 cm^3
• 极化性: 48.529743 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.97
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5