3-(5-chloro-1-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole

• ChemBase编号: 827704
• 分子式: C16H18ClN5OS
• 平均质量: 363.86502
• 单一同位素质量: 363.0920589
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC1c1nccs1)Cl)C
• InChI: InChI=1S/C16H18ClN5OS/c1-10-8-12(20-23-10)14-11(15(17)21(2)19-14)9-22-6-3-4-13(22)16-18-5-7-24-16/h5,7-8,13H,3-4,6,9H2,1-2H3
• InChIKey: ZCBGNIXOGFMEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-1-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(5-chloro-1-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrazol-3-yl)-5-methyl-1,2-oxazole
• 别名: 3-(5-chloro-1-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-3-yl)-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7727746
• LogD (pH = 7.4): 2.677847
• Log P: 2.7187767
• 摩尔折射率: 105.7282 cm^3
• 极化性: 36.921444 Å^3
• 极化表面积: 59.98 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: 1.63
• LOG S: -2.24
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4