3-methyl-5-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 465757
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C16H22N4O2/c1-4-7-20-12(3)13(10-17-20)16(21)19-8-5-6-14(19)15-9-11(2)18-22-15/h9-10,14H,4-8H2,1-3H3
• InChIKey: IBGZMKQRNVSIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 3-methyl-5-[1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 3-methyl-5-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3838964
• LogD (pH = 7.4): 1.3839437
• Log P: 1.3839443
• 摩尔折射率: 95.9903 cm^3
• 极化性: 31.192759 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: 0.66
• LOG S: -1.97
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4