1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 447524
• 分子式: C27H31N5O3S
• 平均质量: 505.63174
• 单一同位素质量: 505.21476088
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2cscc2)C)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H31N5O3S/c1-18-14-19(2)32(28-18)12-11-31-26(34)22-7-4-8-23(24(22)27(31)35)30-10-5-6-21(16-30)25(33)29(3)15-20-9-13-36-17-20/h4,7-9,13-14,17,21H,5-6,10-12,15-16H2,1-3H3
• InChIKey: RYZMXAGHAYOSDD-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-methyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-(thiophen-3-ylmethyl)piperidine-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-methyl-N-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9569814
• LogD (pH = 7.4): 2.95996
• Log P: 2.9599981
• 摩尔折射率: 152.9356 cm^3
• 极化性: 52.37035 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.56
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7