5-methyl-3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 650618
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H20N4O2/c1-14-11-17(21-25-14)18-7-3-10-23(18)19(24)16-6-2-5-15(12-16)13-22-9-4-8-20-22/h2,4-6,8-9,11-12,18H,3,7,10,13H2,1H3
• InChIKey: DIDSMMDRBPUXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 5-methyl-3-{1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 5-methyl-3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2-pyrrolidinyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4112525
• LogD (pH = 7.4): 2.4113753
• Log P: 2.411377
• 摩尔折射率: 106.4142 cm^3
• 极化性: 35.30864 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.25
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4