2-(1H-indazol-1-yl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 793810
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)Cn1ncc2c1cccc2
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)Cn1ncc2c1cccc2)C
• InChI: InChI=1S/C21H21N5O/c1-15-6-5-7-17(10-15)13-26-21(16(2)11-22-26)24-20(27)14-25-19-9-4-3-8-18(19)12-23-25/h3-12H,13-14H2,1-2H3,(H,24,27)
• InChIKey: LGWBVOOQFJDREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(1H-indazol-1-yl)-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.537181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.600666
• LogD (pH = 7.4): 3.6007347
• Log P: 3.600736
• 摩尔折射率: 128.5027 cm^3
• 极化性: 40.81753 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.01
• LOG S: -4.39
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5