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

• ChemBase编号: 518584
• 分子式: C31H33N5O3S
• 平均质量: 555.69042
• 单一同位素质量: 555.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2sc3c(c2)cccc3)C)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C31H33N5O3S/c1-20-17-21(2)36(32-20)16-15-35-30(38)25-8-6-9-26(28(25)31(35)39)34-13-11-22(12-14-34)29(37)33(3)19-24-18-23-7-4-5-10-27(23)40-24/h4-10,17-18,22H,11-16,19H2,1-3H3
• InChIKey: GVYROZHWPSZOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-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): 4.0290127
• LogD (pH = 7.4): 4.0320735
• Log P: 4.032113
• 摩尔折射率: 169.108 cm^3
• 极化性: 59.847385 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: 4.77
• LOG S: -8.3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7