2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 376674
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCCc1c[nH]nc1)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)NCCc1cn[nH]c1
• InChI: InChI=1S/C20H22N6O2/c1-25-11-15(22-13-25)6-8-26-12-18-16(3-2-4-17(18)20(26)28)19(27)21-7-5-14-9-23-24-10-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,21,27)(H,23,24)
• InChIKey: VKWPPDMUQOLYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]isoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9433565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15957707
• LogD (pH = 7.4): 0.5246428
• Log P: 0.562264
• 摩尔折射率: 107.1558 cm^3
• 极化性: 39.06521 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.42
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7