1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 340940
• 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)cccc2N1CC(C(=O)N(C(c2occc2)C)C)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H33N5O4/c1-18-16-19(2)33(29-18)14-13-32-27(35)22-9-5-10-23(25(22)28(32)36)31-12-6-8-21(17-31)26(34)30(4)20(3)24-11-7-15-37-24/h5,7,9-11,15-16,20-21H,6,8,12-14,17H2,1-4H3
• InChIKey: KJXBVSUDGZLGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(2-furyl)ethyl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.653361
• LogD (pH = 7.4): 2.6563396
• Log P: 2.6563778
• 摩尔折射率: 152.6395 cm^3
• 极化性: 52.42533 Å^3
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -7.0
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 7