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

• ChemBase编号: 410856
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2occc2)C)C)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C)C)c1ccco1
• InChI: InChI=1S/C28H33N5O4/c1-17-22(18(2)31(5)29-17)16-33-27(35)21-8-6-9-23(25(21)28(33)36)32-13-11-20(12-14-32)26(34)30(4)19(3)24-10-7-15-37-24/h6-10,15,19-20H,11-14,16H2,1-5H3
• InChIKey: ZXSQLWYUAQKQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[(trimethylpyrazol-4-yl)methyl]isoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(2-furyl)ethyl]-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): 2.4210436
• LogD (pH = 7.4): 2.4231951
• Log P: 2.4232225
• 摩尔折射率: 153.3171 cm^3
• 极化性: 52.343716 Å^3
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -6.13
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 6