N-(3-methyl-1H-pyrazol-5-yl)-2-(9-methyl-9H-carbazol-3-yl)acetamide

• ChemBase编号: 656140
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)Nc1cc(n[nH]1)C)cc2)C
• Canonical SMILES: O=C(Nc1[nH]nc(c1)C)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C19H18N4O/c1-12-9-18(22-21-12)20-19(24)11-13-7-8-17-15(10-13)14-5-3-4-6-16(14)23(17)2/h3-10H,11H2,1-2H3,(H2,20,21,22,24)
• InChIKey: KAUHHSVBEZWFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1H-pyrazol-5-yl)-2-(9-methyl-9H-carbazol-3-yl)acetamide
• IUPAC传统名: N-(5-methyl-2H-pyrazol-3-yl)-2-(9-methylcarbazol-3-yl)acetamide
• 别名: 2-(9-methyl-9H-carbazol-3-yl)-N-(3-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.346603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9105072
• LogD (pH = 7.4): 2.9114404
• Log P: 2.911457
• 摩尔折射率: 95.486 cm^3
• 极化性: 37.895546 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.78
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3