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

• ChemBase编号: 533199
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC1c1ccccn1)Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-12-10-15(22-25-12)17-13(18(19)23(2)21-17)11-24-9-5-7-16(24)14-6-3-4-8-20-14/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3
• InChIKey: ZCRXKUWHUSCLLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.698764
• LogD (pH = 7.4): 2.7836046
• Log P: 2.850617
• 摩尔折射率: 108.5137 cm^3
• 极化性: 38.21302 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: 1.02
• LOG S: -0.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4