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

• ChemBase编号: 562586
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(Cc2c(c(n[nH]2)C)Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H17ClN6O/c1-10-14(17)12(21-20-10)9-23-8-2-3-13(23)16-19-15(22-24-16)11-4-6-18-7-5-11/h4-7,13H,2-3,8-9H2,1H3,(H,20,21)/t13-/m0/s1
• InChIKey: VASMWUZDBNWACL-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8121771
• LogD (pH = 7.4): 2.2279148
• Log P: 2.2368853
• 摩尔折射率: 102.6581 cm^3
• 极化性: 34.92118 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.16
• LOG S: -2.55
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4