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

• ChemBase编号: 320689
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C(Cn1nccc1)C)C2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-12(10-23-8-3-7-20-23)18(24)22-9-6-16-14(11-22)13-4-2-5-15(19)17(13)21-16/h2-5,7-8,12,21H,6,9-11H2,1H3
• InChIKey: MJIDDMSSYJQWJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4578314
• LogD (pH = 7.4): 2.457964
• Log P: 2.4579656
• 摩尔折射率: 105.7369 cm^3
• 极化性: 37.177834 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: 3.25
• LOG S: -4.48
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3