N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 372357
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-12-8-9-20-16(10-12)18(13-6-7-13)21-17(24)11-23-19(25)14-4-2-3-5-15(14)22-23/h2-5,8-10,13,18,22H,6-7,11H2,1H3,(H,21,24)
• InChIKey: CEHVMMWHMGLWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.04879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7394202
• LogD (pH = 7.4): 2.8134575
• Log P: 2.8154638
• 摩尔折射率: 95.1212 cm^3
• 极化性: 35.560017 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.46
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5