2-(1H-pyrazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)butanamide

• ChemBase编号: 761146
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C(n1nccc1)CC)CCCC2
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H24N4O/c1-2-19(24-11-5-10-22-24)20(25)21-13-14-8-9-18-16(12-14)15-6-3-4-7-17(15)23-18/h5,8-12,19,23H,2-4,6-7,13H2,1H3,(H,21,25)
• InChIKey: XEGDHEWDHOMFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)butanamide
• IUPAC传统名: 2-(pyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)butanamide
• 别名: 2-(1H-pyrazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.290258
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4265878
• LogD (pH = 7.4): 3.4266908
• Log P: 3.4266922
• 摩尔折射率: 109.9956 cm^3
• 极化性: 38.83733 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.57
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5