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

• ChemBase编号: 844302
• 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)cccc2N1CCC(C(=O)NC(c2sccc2)CC)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H31N5O3S/c1-4-21(23-9-6-14-36-23)28-25(33)18-10-12-31(13-11-18)22-8-5-7-20-24(22)27(35)32(26(20)34)16-19-15-30(3)29-17(19)2/h5-9,14-15,18,21H,4,10-13,16H2,1-3H3,(H,28,33)
• InChIKey: VVKVPGLQEMWHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(2-thienyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.607543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3743207
• LogD (pH = 7.4): 3.3751316
• Log P: 3.3751423
• 摩尔折射率: 152.2937 cm^3
• 极化性: 52.367958 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 3.57
• LOG S: -7.08
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6