3-(propan-2-yl)-5-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 836241
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-14(2)18-22-19(27-23-18)17-8-4-11-25(17)20(26)16-7-3-6-15(12-16)13-24-10-5-9-21-24/h3,5-7,9-10,12,14,17H,4,8,11,13H2,1-2H3
• InChIKey: WYCFUUHMKGCSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2505708
• LogD (pH = 7.4): 3.2506924
• Log P: 3.250694
• 摩尔折射率: 114.1136 cm^3
• 极化性: 38.126534 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5