4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 349610
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C24H32N4O3/c1-4-28-17(3)22(16(2)26-28)15-25-23(29)18-7-9-20(10-8-18)31-21-11-13-27(14-12-21)24(30)19-5-6-19/h7-10,19,21H,4-6,11-15H2,1-3H3,(H,25,29)
• InChIKey: LPKKKQPQBSMNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.933321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7615149
• LogD (pH = 7.4): 1.7634357
• Log P: 1.7634603
• 摩尔折射率: 131.6236 cm^3
• 极化性: 45.53981 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -6.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6