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

• ChemBase编号: 574964
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2nc(no2)c2ncccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1onc(n1)c1ccccn1)Cl)C
• InChI: InChI=1S/C18H21ClN6O/c1-3-13-12(16(19)24(2)22-13)11-25-10-6-8-15(25)18-21-17(23-26-18)14-7-4-5-9-20-14/h4-5,7,9,15H,3,6,8,10-11H2,1-2H3
• InChIKey: RVDAEVQHXPKCKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0717924
• LogD (pH = 7.4): 3.0278718
• Log P: 3.0749285
• 摩尔折射率: 122.2526 cm^3
• 极化性: 38.523632 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.84
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5