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

• ChemBase编号: 430027
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCC(C1)n1nc(cc1C)C)Cl)C
• InChI: InChI=1S/C18H23ClN6O/c1-11-7-12(2)25(20-11)14-5-6-24(9-14)10-15-17(21-23(4)18(15)19)16-8-13(3)26-22-16/h7-8,14H,5-6,9-10H2,1-4H3
• InChIKey: FSPIWEWEOYVPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(5-chloro-4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1-methylpyrazol-3-yl)-5-methyl-1,2-oxazole
• 别名: 3-(5-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-1-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): 0.094576605
• LogD (pH = 7.4): 1.7593622
• Log P: 2.153305
• 摩尔折射率: 124.5941 cm^3
• 极化性: 39.378567 Å^3
• 极化表面积: 64.91 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: 1.67
• LOG S: -2.35
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 4