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

• ChemBase编号: 732517
• 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(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1c(nn(c1Cl)C)c1noc(c1)C
• InChI: InChI=1S/C17H20ClN5O2/c1-10-7-13(20-24-10)15-5-4-6-23(15)9-12-16(19-22(3)17(12)18)14-8-11(2)25-21-14/h7-8,15H,4-6,9H2,1-3H3
• InChIKey: XXYFDBHVGDVRJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6679707
• LogD (pH = 7.4): 2.5895581
• Log P: 2.6323962
• 摩尔折射率: 107.2623 cm^3
• 极化性: 36.891876 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