3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 684899
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CCC(=O)N1C(Cn2nccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18(24-13-4-8-16(24)14-23-12-5-11-20-23)10-9-17-21-19(22-26-17)15-6-2-1-3-7-15/h1-3,5-7,11-12,16H,4,8-10,13-14H2
• InChIKey: AOYWHPVMXOMUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]propyl}-3-phenyl-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): 2.404583
• LogD (pH = 7.4): 2.4047132
• Log P: 2.4047148
• 摩尔折射率: 119.2384 cm^3
• 极化性: 37.334972 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6