9-methyl-6-(1H-pyrazol-3-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 474395
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: n1(c2c(c3c1ccc(c3)c1n[nH]cc1)CCCC2=O)C
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H15N3O/c1-19-14-6-5-10(13-7-8-17-18-13)9-12(14)11-3-2-4-15(20)16(11)19/h5-9H,2-4H2,1H3,(H,17,18)
• InChIKey: FUWHAAXABUXZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-6-(1H-pyrazol-3-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 9-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydro-2H-carbazol-1-one
• 别名: 9-methyl-6-(1H-pyrazol-3-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 14.801684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8606567
• LogD (pH = 7.4): 2.8608215
• Log P: 2.8608236
• 摩尔折射率: 78.639 cm^3
• 极化性: 31.807173 Å^3
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.66
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 1