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

• ChemBase编号: 746692
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC1c1onc(c1)C)Cl)C
• InChI: InChI=1S/C17H20ClN5O2/c1-10-7-15(25-20-10)14-5-4-6-23(14)9-12-16(19-22(3)17(12)18)13-8-11(2)24-21-13/h7-8,14H,4-6,9H2,1-3H3
• InChIKey: ZPLWGLAYLMMKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61785984
• LogD (pH = 7.4): 2.0645072
• Log P: 2.250545
• 摩尔折射率: 107.0287 cm^3
• 极化性: 36.889595 Å^3
• 极化表面积: 73.12 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: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.54
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4