3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 602785
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCc2n[nH]c(c2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-13(2)22-23-14(12)8-9-17(26)25-11-5-7-16(25)19-21-18(24-27-19)15-6-3-4-10-20-15/h3-4,6,10,16H,5,7-9,11H2,1-2H3,(H,22,23)
• InChIKey: RJKXNFMYPPOLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-(5-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.382792
• LogD (pH = 7.4): 2.3830278
• Log P: 2.383031
• 摩尔折射率: 111.7609 cm^3
• 极化性: 38.15018 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5