1-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 452398
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c([nH]c3c1cccc3C)CCN(C2)C(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H26N4O/c1-13-6-5-7-17-18-12-25(11-10-19(18)22-21(13)17)20(26)9-8-16-14(2)23-24(4)15(16)3/h5-7,22H,8-12H2,1-4H3
• InChIKey: XAYYBRCREILUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 6-methyl-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.870121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5200882
• LogD (pH = 7.4): 2.5225766
• Log P: 2.5226085
• 摩尔折射率: 116.2646 cm^3
• 极化性: 40.518513 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3