2-methyl-5-{3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}-1,3,4-thiadiazole

• ChemBase编号: 629260
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: c1(nnc(s1)C)c1cc(c2cc(C(=O)N3CCCC3)ccc2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H19N3OS/c1-14-21-22-19(25-14)17-8-4-6-15(12-17)16-7-5-9-18(13-16)20(24)23-10-2-3-11-23/h4-9,12-13H,2-3,10-11H2,1H3
• InChIKey: PQWQETYIEYISFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-{3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}-1,3,4-thiadiazole
• 别名: 2-methyl-5-[3'-(pyrrolidin-1-ylcarbonyl)biphenyl-3-yl]-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2471354
• LogD (pH = 7.4): 3.247142
• Log P: 3.247142
• 摩尔折射率: 112.4805 cm^3
• 极化性: 39.704075 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3