2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1,3-benzoxazole

• ChemBase编号: 566016
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)c1nc2c(o1)cccc2)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)11-16-12-18(24(3)23-16)21(26)25-10-6-7-15(13-25)20-22-17-8-4-5-9-19(17)27-20/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3
• InChIKey: UATYLOJTVUXWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-3-yl}-1,3-benzoxazole
• 别名: 2-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.077802
• LogD (pH = 7.4): 3.077886
• Log P: 3.077887
• 摩尔折射率: 114.8267 cm^3
• 极化性: 40.590794 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: 2.2
• LOG S: -3.75
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4