4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine

• ChemBase编号: 425410
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C21H22N4OS/c1-2-3-20-24-19(14-27-20)21(26)25-11-7-17(13-25)16-6-10-23-18(12-16)15-4-8-22-9-5-15/h4-6,8-10,12,14,17H,2-3,7,11,13H2,1H3
• InChIKey: QONZCWOMKVABIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.045486
• LogD (pH = 7.4): 3.0858214
• Log P: 3.0863557
• 摩尔折射率: 105.9928 cm^3
• 极化性: 41.772537 Å^3
• 极化表面积: 58.98 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: 1.44
• LOG S: -3.19
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5