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

• ChemBase编号: 482847
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c3c([nH]c1ccc(C(=O)N(CCc1cn(nc1)C)C)c2)CCCC3
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-23(10-9-14-12-21-24(2)13-14)20(25)15-7-8-19-17(11-15)16-5-3-4-6-18(16)22-19/h7-8,11-13,22H,3-6,9-10H2,1-2H3
• InChIKey: AXIDHVNTAFQBKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.828365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0272403
• LogD (pH = 7.4): 3.0273411
• Log P: 3.0273426
• 摩尔折射率: 111.801 cm^3
• 极化性: 38.53758 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.52
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4