N-butyl-1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide

• ChemBase编号: 392362
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCCC)C)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C26H35N5O3/c1-6-7-13-28(4)24(32)19-11-14-30(15-12-19)22-10-8-9-20-23(22)26(34)31(25(20)33)16-21-17(2)27-29(5)18(21)3/h8-10,19H,6-7,11-16H2,1-5H3
• InChIKey: YGWBUSLLPVIMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-butyl-1-{1,3-dioxo-2-[(trimethylpyrazol-4-yl)methyl]isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-butyl-1-{1,3-dioxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5436478
• LogD (pH = 7.4): 2.5457993
• Log P: 2.545827
• 摩尔折射率: 145.7684 cm^3
• 极化性: 49.550365 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 2.96
• LOG S: -5.96
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5