N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 728692
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c3c([nH]c1ccc(C(=O)N(Cc1cn(nc1)C)CCOC)c2)CCCC3
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-24-13-15(12-22-24)14-25(9-10-27-2)21(26)16-7-8-20-18(11-16)17-5-3-4-6-19(17)23-20/h7-8,11-13,23H,3-6,9-10,14H2,1-2H3
• InChIKey: PDTJMNPABLPWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.82343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6916254
• LogD (pH = 7.4): 2.6917048
• Log P: 2.6917057
• 摩尔折射率: 118.0895 cm^3
• 极化性: 41.059887 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6