N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indazole-3-carboxamide

• ChemBase编号: 692086
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(c(c(cn1)C(NC(=O)c1n[nH]c2c1cccc2)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O/c1-13-8-4-7-11-19(13)26-15(3)17(12-22-26)14(2)23-21(27)20-16-9-5-6-10-18(16)24-25-20/h4-12,14H,1-3H3,(H,23,27)(H,24,25)
• InChIKey: TZLWTVRBFVCZBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.219318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.696149
• LogD (pH = 7.4): 3.6899493
• Log P: 3.6963236
• 摩尔折射率: 107.2602 cm^3
• 极化性: 41.38759 Å^3
• 极化表面积: 75.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.7
• 极化表面积: 75.6 Å^2