N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 842731
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-9-14(2)24(23-13)12-20(7-8-20)11-21-18(25)10-17-15-5-3-4-6-16(15)19(26)22-17/h3-6,9,17H,7-8,10-12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: YIPFKKPEBWDRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.226056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.115684
• LogD (pH = 7.4): 1.1186692
• Log P: 1.1187074
• 摩尔折射率: 110.3169 cm^3
• 极化性: 37.574253 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.29
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6