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

• ChemBase编号: 447017
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H27N5O3/c1-4-23-20(28)15-8-10-26(11-9-15)18-7-5-6-17-19(18)22(30)27(21(17)29)13-16-12-25(3)24-14(16)2/h5-7,12,15H,4,8-11,13H2,1-3H3,(H,23,28)
• InChIKey: RFRHEWQSUMWSQQ-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-ethylpiperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-ethylpiperidine-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-ethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1546769
• LogD (pH = 7.4): 1.155488
• Log P: 1.1554984
• 摩尔折射率: 126.597 cm^3
• 极化性: 42.284286 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.41
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4