1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 501380
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCCn1nccc1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCn1cccn1
• InChI: InChI=1S/C18H19ClN4O/c19-13-4-5-16-14(11-13)15-12-22(10-6-17(15)21-16)18(24)3-1-8-23-9-2-7-20-23/h2,4-5,7,9,11,21H,1,3,6,8,10,12H2
• InChIKey: VBGDHXSGLUYKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 8-chloro-2-[4-(1H-pyrazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2035043
• LogD (pH = 7.4): 2.2036388
• Log P: 2.2036407
• 摩尔折射率: 105.9174 cm^3
• 极化性: 37.158745 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: 2.8
• LOG S: -4.09
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4