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

• ChemBase编号: 477135
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-3-6-15-13-17(23(2)22-15)20(25)24-11-9-14(10-12-24)19-21-16-7-4-5-8-18(16)26-19/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
• InChIKey: KBSGZZXNFDSBOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6348705
• LogD (pH = 7.4): 2.6349595
• Log P: 2.6349607
• 摩尔折射率: 110.4321 cm^3
• 极化性: 38.749256 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: 2.21
• LOG S: -3.65
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4