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

• ChemBase编号: 334986
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(noc(c1)C)C1N(Cc2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H22N4O/c1-15-11-18(21-24-15)19-7-3-9-22(19)13-16-5-2-6-17(12-16)14-23-10-4-8-20-23/h2,4-6,8,10-12,19H,3,7,9,13-14H2,1H3
• InChIKey: WLOAQSFUGOFTGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0430821
• LogD (pH = 7.4): 2.688874
• Log P: 3.0547812
• 摩尔折射率: 106.0851 cm^3
• 极化性: 35.827877 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.83
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5